/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /* * MpqcParser_Parameters.cpp * * Created on: Feb 3, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Verbose.hpp" #include "MpqcParser.hpp" #include "MpqcParser_Parameters.hpp" using boost::any_cast; MpqcParser_Parameters::MpqcParser_Parameters() { // add all known basis initBasis(); // add all theory names TheoryNames[CLHF]="CLHF"; TheoryNames[CLKS]="CLKS"; TheoryNames[MBPT2]="MBPT2"; TheoryNames[MBPT2_R12]="MBPT2_R12"; // add all integration names IntegrationNames[IntegralCints] = "IntegralCints"; // have names for all parmaters ParamNames[HessianParam] = "Hessian"; ParamNames[savestateParam] = "savestate"; ParamNames[do_gradientParam] = "do_gradient"; ParamNames[maxiterParam] = "maxiter"; ParamNames[memoryParam] = "memory"; ParamNames[stdapproxParam] = "stdapprox"; ParamNames[nfzcParam] = "nfzc"; ParamNames[basisParam] = "basis"; ParamNames[aux_basisParam] = "aux_basis"; ParamNames[integrationParam] = "integration"; ParamNames[theoryParam] = "theory"; initParameters(); } void MpqcParser_Parameters::initParameters() { appendParameter(HessianParam, bool(false)); appendParameter(savestateParam, bool(false)); appendParameter(do_gradientParam, bool(true)); appendParameter(maxiterParam, int(1000)); appendParameter(memoryParam, int(16000000)); appendParameter(stdapproxParam, std::string("A'")); appendParameter(nfzcParam, int(1)); appendParameter(basisParam, std::string("3-21G")); appendParameter(aux_basisParam, std::string("aug-cc-pVDZ")); appendParameter(integrationParam, IntegralCints); appendParameter(theoryParam, MBPT2); } MpqcParser_Parameters::~MpqcParser_Parameters() {} std::ostream & operator << (std::ostream& ost, MpqcParser_Parameters &mpqc_params) { std::ostringstream output; output << "Hessian=" << mpqc_params.getString(MpqcParser_Parameters::HessianParam) << ";"; output << "savestate=" << mpqc_params.getString(MpqcParser_Parameters::savestateParam) << ";"; output << "do_gradient=" << mpqc_params.getString(MpqcParser_Parameters::do_gradientParam) << ";"; output << "maxiter=" << mpqc_params.getString(MpqcParser_Parameters::maxiterParam) << ";"; output << "memory=" << mpqc_params.getString(MpqcParser_Parameters::memoryParam) << ";"; output << "stdapprox=" << mpqc_params.getString(MpqcParser_Parameters::stdapproxParam) << ";"; output << "nfzc=" << mpqc_params.getString(MpqcParser_Parameters::nfzcParam) << ";"; output << "basis=" << mpqc_params.getString(MpqcParser_Parameters::basisParam) << ";"; output << "aux_basis=" << mpqc_params.getString(MpqcParser_Parameters::aux_basisParam) << ";"; output << "integration=" << mpqc_params.getString(MpqcParser_Parameters::integrationParam) << ";"; output << "theory=" << mpqc_params.getString(MpqcParser_Parameters::theoryParam) << ";"; ost << output.str(); return ost; } // TODO: These should throw exceptions such that invalid user entry can be detected. std::istream & operator >> (std::istream& ist, MpqcParser_Parameters ¶ms) { typedef boost::tokenizer > tokenizer; boost::char_separator semicolonsep(";"); boost::char_separator equalitysep("="); std::string line; double tmp; std::getline( ist, line ); //DoLog(0) && (Log() << Verbose(0) << "INFO: full line of parameters is '" << line << "'" << std::endl); tokenizer tokens(line, semicolonsep); ASSERT(tokens.begin() != tokens.end(), "operator<< on MpqcParser_Parameters - empty string, need at least ';'!"); for (tokenizer::iterator tok_iter = tokens.begin(); tok_iter != tokens.end(); ++tok_iter) { tokenizer paramtokens(*tok_iter, equalitysep); if (paramtokens.begin() != paramtokens.end()) { tokenizer::iterator tok_paramiter = paramtokens.begin(); tokenizer::iterator tok_valueiter = tok_paramiter; tokenizer::iterator tok_checkiter = ++tok_valueiter; ASSERT(tok_valueiter == params.end(), "operator<< on MpqcParser_Parameters - missing value before ';'!"); ++tok_checkiter; ASSERT(tok_checkiter == params.end(), "operator<< on MpqcParser_Parameters - still tokens before ';'!"); DoLog(0) && (Log() << Verbose(0) << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl); std::stringstream value(*tok_valueiter); value >> tmp; // if ((MpqcParser_Parameters::params.count(*tok_paramiter) != 0) // && (tmp != MpqcParser_Parameters::noset_value)) { // switch (MpqcParser_Parameters::params[*tok_paramiter]) { // case (MpqcParser_Parameters::param_seed): // params.seed = tmp; // break; // default: // std::cerr << "This is weird, we cannot get here!" << std::endl; // } // DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Value for token " << *tok_paramiter << " set." << std::endl); // } else { // DoLog(1) && (Log() << Verbose(1) << "REJECT: Value for token " << *tok_paramiter << " not specified." << std::endl); // } } else { ist.setstate(std::ios::eofbit); } } return ist; } /** Sets whether hessian is desired or not * \param hessian statement */ void MpqcParser_Parameters::setHessian(bool _hessian) { try { params[HessianParam] = _hessian; } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::setHessian() - could not set boolean!" << std::endl); } } /** Sets the desired level of solving theory to use * \param _theory shorthand of the theory */ void MpqcParser_Parameters::setTheory(enum Theory _theory) { try { params[theoryParam] = _theory; } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::setHessian() - could not set boolean!" << std::endl); } } enum MpqcParser_Parameters::IntegrationMethod MpqcParser_Parameters::getIntegration() { enum IntegrationMethod value; try { value = boost::any_cast(params[integrationParam]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getIntegration() - could not convert " +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl); } return value; } enum MpqcParser_Parameters::Theory MpqcParser_Parameters::getTheory() { enum Theory value; try { value = boost::any_cast(params[theoryParam]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getTheory() - could not convert " +ParamNames[theoryParam]+" to enum Theory!" << std::endl); } return value; } std::string MpqcParser_Parameters::getString(enum Parameters _param) { std::string value; enum IntegrationMethod Iindex; enum Theory Tindex; bool test; switch (_param) { case HessianParam: case savestateParam: case do_gradientParam: test = boost::any_cast(params[_param]); if (test) value = "yes"; else value = "no"; break; case integrationParam: try { Iindex = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getString() - could not convert " +ParamNames[_param]+" to string!" << std::endl); } value = IntegrationNames[Iindex]; break; case theoryParam: try { Tindex = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getString() - could not convert " +ParamNames[_param]+" to string!" << std::endl); } value = TheoryNames[(enum Theory)Tindex]; break; default: try { value = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getString() - could not convert " +ParamNames[_param]+" to string!" << std::endl); } break; } return value; } int MpqcParser_Parameters::getInt(enum Parameters _param) { int value; switch (_param) { default: try { value = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getInt() - could not convert " +ParamNames[_param]+" to int!" << std::endl); } break; } return value; } double MpqcParser_Parameters::getDouble(enum Parameters _param) { double value; try { value = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getDouble() - could not convert " +ParamNames[_param]+" to double!" << std::endl); } return value; } bool MpqcParser_Parameters::getBool(enum Parameters _param) { bool value; try { value = boost::any_cast(params[_param]); } catch(const boost::bad_any_cast &) { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::getBool() - could not convert " +ParamNames[_param]+" to bool!" << std::endl); } return value; } /** Checks whether all elements in the world also have parameters in the basis. * * @return true - all elements parametrized, false - at least one element is missing. */ bool MpqcParser_Parameters::checkWorldElementsAgainstCurrentBasis() const { DoeLog(0) && (eLog() << Verbose(0) << "MpqcParser_Parameters::checkWorldElementsAgainstCurrentBasis() - not implemented yet." << std::endl); return false; } void MpqcParser_Parameters::initBasis() { // list is obtained via the following shell script //for basis in ~/install/share/mpqc/3.0.0-alpha/basis/*.kv; do // grep ": \"" $basis | awk -F":" '{print "\tBasisList["$2"].push_back(\""$1"\");"}' | tr -d \ ; //done BasisList["3-21G"].push_back("hydrogen"); BasisList["3-21G"].push_back("helium"); BasisList["3-21G"].push_back("lithium"); BasisList["3-21G"].push_back("beryllium"); BasisList["3-21G"].push_back("boron"); BasisList["3-21G"].push_back("carbon"); BasisList["3-21G"].push_back("nitrogen"); BasisList["3-21G"].push_back("oxygen"); BasisList["3-21G"].push_back("fluorine"); BasisList["3-21G"].push_back("neon"); BasisList["3-21G"].push_back("sodium"); BasisList["3-21G"].push_back("magnesium"); BasisList["3-21G"].push_back("aluminum"); BasisList["3-21G"].push_back("silicon"); BasisList["3-21G"].push_back("phosphorus"); BasisList["3-21G"].push_back("sulfur"); BasisList["3-21G"].push_back("chlorine"); BasisList["3-21G"].push_back("argon"); BasisList["3-21G"].push_back("potassium"); BasisList["3-21G"].push_back("calcium"); BasisList["3-21G"].push_back("scandium"); BasisList["3-21G"].push_back("titanium"); BasisList["3-21G"].push_back("vanadium"); BasisList["3-21G"].push_back("chromium"); BasisList["3-21G"].push_back("manganese"); BasisList["3-21G"].push_back("iron"); BasisList["3-21G"].push_back("cobalt"); BasisList["3-21G"].push_back("nickel"); BasisList["3-21G"].push_back("copper"); BasisList["3-21G"].push_back("zinc"); BasisList["3-21G"].push_back("gallium"); BasisList["3-21G"].push_back("germanium"); BasisList["3-21G"].push_back("arsenic"); BasisList["3-21G"].push_back("selenium"); BasisList["3-21G"].push_back("bromine"); BasisList["3-21G"].push_back("krypton"); BasisList["3-21G*"].push_back("hydrogen"); BasisList["3-21G*"].push_back("helium"); BasisList["3-21G*"].push_back("lithium"); BasisList["3-21G*"].push_back("beryllium"); BasisList["3-21G*"].push_back("boron"); BasisList["3-21G*"].push_back("carbon"); BasisList["3-21G*"].push_back("nitrogen"); BasisList["3-21G*"].push_back("oxygen"); BasisList["3-21G*"].push_back("fluorine"); BasisList["3-21G*"].push_back("neon"); BasisList["3-21G*"].push_back("sodium"); BasisList["3-21G*"].push_back("magnesium"); BasisList["3-21G*"].push_back("aluminum"); BasisList["3-21G*"].push_back("silicon"); BasisList["3-21G*"].push_back("phosphorus"); BasisList["3-21G*"].push_back("sulfur"); BasisList["3-21G*"].push_back("chlorine"); BasisList["3-21G*"].push_back("argon"); BasisList["3-21++G"].push_back("hydrogen"); BasisList["3-21++G"].push_back("helium"); BasisList["3-21++G"].push_back("lithium"); BasisList["3-21++G"].push_back("beryllium"); BasisList["3-21++G"].push_back("boron"); BasisList["3-21++G"].push_back("carbon"); BasisList["3-21++G"].push_back("nitrogen"); BasisList["3-21++G"].push_back("oxygen"); BasisList["3-21++G"].push_back("fluorine"); BasisList["3-21++G"].push_back("neon"); BasisList["3-21++G"].push_back("sodium"); BasisList["3-21++G"].push_back("magnesium"); BasisList["3-21++G"].push_back("aluminum"); BasisList["3-21++G"].push_back("silicon"); BasisList["3-21++G"].push_back("phosphorus"); BasisList["3-21++G"].push_back("sulfur"); BasisList["3-21++G"].push_back("chlorine"); BasisList["3-21++G"].push_back("argon"); BasisList["3-21++G*"].push_back("hydrogen"); BasisList["3-21++G*"].push_back("helium"); BasisList["3-21++G*"].push_back("lithium"); BasisList["3-21++G*"].push_back("beryllium"); BasisList["3-21++G*"].push_back("boron"); BasisList["3-21++G*"].push_back("carbon"); BasisList["3-21++G*"].push_back("nitrogen"); BasisList["3-21++G*"].push_back("oxygen"); BasisList["3-21++G*"].push_back("fluorine"); BasisList["3-21++G*"].push_back("neon"); BasisList["3-21++G*"].push_back("sodium"); BasisList["3-21++G*"].push_back("magnesium"); BasisList["3-21++G*"].push_back("aluminum"); BasisList["3-21++G*"].push_back("silicon"); BasisList["3-21++G*"].push_back("phosphorus"); BasisList["3-21++G*"].push_back("sulfur"); BasisList["3-21++G*"].push_back("chlorine"); BasisList["3-21++G*"].push_back("argon"); BasisList["4-31G"].push_back("hydrogen"); BasisList["4-31G"].push_back("helium"); BasisList["4-31G"].push_back("lithium"); BasisList["4-31G"].push_back("beryllium"); BasisList["4-31G"].push_back("boron"); BasisList["4-31G"].push_back("carbon"); BasisList["4-31G"].push_back("nitrogen"); BasisList["4-31G"].push_back("oxygen"); BasisList["4-31G"].push_back("fluorine"); BasisList["4-31G"].push_back("neon"); BasisList["4-31G"].push_back("phosphorus"); BasisList["4-31G"].push_back("sulfur"); BasisList["4-31G"].push_back("chlorine"); BasisList["6-311G"].push_back("hydrogen"); BasisList["6-311G"].push_back("helium"); BasisList["6-311G"].push_back("lithium"); BasisList["6-311G"].push_back("beryllium"); BasisList["6-311G"].push_back("boron"); BasisList["6-311G"].push_back("carbon"); BasisList["6-311G"].push_back("nitrogen"); BasisList["6-311G"].push_back("oxygen"); BasisList["6-311G"].push_back("fluorine"); BasisList["6-311G"].push_back("neon"); BasisList["6-311G"].push_back("sodium"); BasisList["6-311G"].push_back("magnesium"); BasisList["6-311G"].push_back("aluminum"); BasisList["6-311G"].push_back("silicon"); BasisList["6-311G"].push_back("phosphorus"); BasisList["6-311G"].push_back("sulfur"); BasisList["6-311G"].push_back("chlorine"); BasisList["6-311G"].push_back("argon"); BasisList["6-311G"].push_back("potassium"); BasisList["6-311G"].push_back("calcium"); BasisList["6-311G"].push_back("gallium"); BasisList["6-311G"].push_back("germanium"); BasisList["6-311G"].push_back("arsenic"); BasisList["6-311G"].push_back("selenium"); BasisList["6-311G"].push_back("bromine"); BasisList["6-311G"].push_back("krypton"); BasisList["6-311G(2df,2pd)"].push_back("hydrogen"); BasisList["6-311G(2df,2pd)"].push_back("helium"); BasisList["6-311G(2df,2pd)"].push_back("lithium"); BasisList["6-311G(2df,2pd)"].push_back("beryllium"); BasisList["6-311G(2df,2pd)"].push_back("boron"); BasisList["6-311G(2df,2pd)"].push_back("carbon"); BasisList["6-311G(2df,2pd)"].push_back("nitrogen"); BasisList["6-311G(2df,2pd)"].push_back("oxygen"); BasisList["6-311G(2df,2pd)"].push_back("fluorine"); BasisList["6-311G(2df,2pd)"].push_back("neon"); BasisList["6-311G(2df,2pd)"].push_back("potassium"); BasisList["6-311G(2df,2pd)"].push_back("calcium"); BasisList["6-311G*"].push_back("hydrogen"); BasisList["6-311G*"].push_back("helium"); BasisList["6-311G*"].push_back("lithium"); BasisList["6-311G*"].push_back("beryllium"); BasisList["6-311G*"].push_back("boron"); BasisList["6-311G*"].push_back("carbon"); BasisList["6-311G*"].push_back("nitrogen"); BasisList["6-311G*"].push_back("oxygen"); BasisList["6-311G*"].push_back("fluorine"); BasisList["6-311G*"].push_back("neon"); BasisList["6-311G*"].push_back("sodium"); BasisList["6-311G*"].push_back("magnesium"); BasisList["6-311G*"].push_back("aluminum"); BasisList["6-311G*"].push_back("silicon"); BasisList["6-311G*"].push_back("phosphorus"); BasisList["6-311G*"].push_back("sulfur"); BasisList["6-311G*"].push_back("chlorine"); BasisList["6-311G*"].push_back("argon"); BasisList["6-311G*"].push_back("potassium"); BasisList["6-311G*"].push_back("calcium"); BasisList["6-311G*"].push_back("gallium"); BasisList["6-311G*"].push_back("germanium"); BasisList["6-311G*"].push_back("arsenic"); BasisList["6-311G*"].push_back("selenium"); BasisList["6-311G*"].push_back("bromine"); BasisList["6-311G*"].push_back("krypton"); BasisList["6-311G**"].push_back("hydrogen"); BasisList["6-311G**"].push_back("helium"); BasisList["6-311G**"].push_back("lithium"); BasisList["6-311G**"].push_back("beryllium"); BasisList["6-311G**"].push_back("boron"); BasisList["6-311G**"].push_back("carbon"); BasisList["6-311G**"].push_back("nitrogen"); BasisList["6-311G**"].push_back("oxygen"); BasisList["6-311G**"].push_back("fluorine"); BasisList["6-311G**"].push_back("neon"); BasisList["6-311G**"].push_back("sodium"); BasisList["6-311G**"].push_back("magnesium"); BasisList["6-311G**"].push_back("aluminum"); BasisList["6-311G**"].push_back("silicon"); BasisList["6-311G**"].push_back("phosphorus"); BasisList["6-311G**"].push_back("sulfur"); BasisList["6-311G**"].push_back("chlorine"); BasisList["6-311G**"].push_back("argon"); BasisList["6-311G**"].push_back("potassium"); BasisList["6-311G**"].push_back("calcium"); BasisList["6-311G**"].push_back("gallium"); BasisList["6-311G**"].push_back("germanium"); BasisList["6-311G**"].push_back("arsenic"); BasisList["6-311G**"].push_back("selenium"); BasisList["6-311G**"].push_back("bromine"); BasisList["6-311G**"].push_back("krypton"); BasisList["6-311++G(2d,2p)"].push_back("hydrogen"); BasisList["6-311++G(2d,2p)"].push_back("helium"); BasisList["6-311++G(2d,2p)"].push_back("lithium"); BasisList["6-311++G(2d,2p)"].push_back("beryllium"); BasisList["6-311++G(2d,2p)"].push_back("boron"); BasisList["6-311++G(2d,2p)"].push_back("carbon"); BasisList["6-311++G(2d,2p)"].push_back("nitrogen"); BasisList["6-311++G(2d,2p)"].push_back("oxygen"); BasisList["6-311++G(2d,2p)"].push_back("fluorine"); BasisList["6-311++G(2d,2p)"].push_back("neon"); BasisList["6-311++G(2d,2p)"].push_back("sodium"); BasisList["6-311++G(2d,2p)"].push_back("magnesium"); BasisList["6-311++G(2d,2p)"].push_back("aluminum"); BasisList["6-311++G(2d,2p)"].push_back("silicon"); BasisList["6-311++G(2d,2p)"].push_back("phosphorus"); BasisList["6-311++G(2d,2p)"].push_back("sulfur"); BasisList["6-311++G(2d,2p)"].push_back("chlorine"); BasisList["6-311++G(2d,2p)"].push_back("argon"); BasisList["6-311++G(2d,2p)"].push_back("potassium"); BasisList["6-311++G(2d,2p)"].push_back("calcium"); BasisList["6-311++G(3df,3pd)"].push_back("hydrogen"); BasisList["6-311++G(3df,3pd)"].push_back("helium"); BasisList["6-311++G(3df,3pd)"].push_back("lithium"); BasisList["6-311++G(3df,3pd)"].push_back("beryllium"); BasisList["6-311++G(3df,3pd)"].push_back("boron"); BasisList["6-311++G(3df,3pd)"].push_back("carbon"); BasisList["6-311++G(3df,3pd)"].push_back("nitrogen"); BasisList["6-311++G(3df,3pd)"].push_back("oxygen"); BasisList["6-311++G(3df,3pd)"].push_back("fluorine"); BasisList["6-311++G(3df,3pd)"].push_back("neon"); BasisList["6-311++G(3df,3pd)"].push_back("sodium"); BasisList["6-311++G(3df,3pd)"].push_back("magnesium"); BasisList["6-311++G(3df,3pd)"].push_back("aluminum"); BasisList["6-311++G(3df,3pd)"].push_back("silicon"); BasisList["6-311++G(3df,3pd)"].push_back("phosphorus"); BasisList["6-311++G(3df,3pd)"].push_back("sulfur"); BasisList["6-311++G(3df,3pd)"].push_back("chlorine"); BasisList["6-311++G(3df,3pd)"].push_back("argon"); BasisList["6-311++G**"].push_back("hydrogen"); BasisList["6-311++G**"].push_back("helium"); BasisList["6-311++G**"].push_back("lithium"); BasisList["6-311++G**"].push_back("beryllium"); BasisList["6-311++G**"].push_back("boron"); BasisList["6-311++G**"].push_back("carbon"); BasisList["6-311++G**"].push_back("nitrogen"); BasisList["6-311++G**"].push_back("oxygen"); BasisList["6-311++G**"].push_back("fluorine"); BasisList["6-311++G**"].push_back("neon"); BasisList["6-31G"].push_back("hydrogen"); BasisList["6-31G"].push_back("helium"); BasisList["6-31G"].push_back("lithium"); BasisList["6-31G"].push_back("beryllium"); BasisList["6-31G"].push_back("boron"); BasisList["6-31G"].push_back("carbon"); BasisList["6-31G"].push_back("nitrogen"); BasisList["6-31G"].push_back("oxygen"); BasisList["6-31G"].push_back("fluorine"); BasisList["6-31G"].push_back("neon"); BasisList["6-31G"].push_back("sodium"); BasisList["6-31G"].push_back("magnesium"); BasisList["6-31G"].push_back("aluminum"); BasisList["6-31G"].push_back("silicon"); BasisList["6-31G"].push_back("phosphorus"); BasisList["6-31G"].push_back("sulfur"); BasisList["6-31G"].push_back("chlorine"); BasisList["6-31G"].push_back("argon"); BasisList["6-31G"].push_back("potassium"); BasisList["6-31G"].push_back("calcium"); BasisList["6-31G"].push_back("scandium"); BasisList["6-31G"].push_back("titanium"); BasisList["6-31G"].push_back("vanadium"); BasisList["6-31G"].push_back("chromium"); BasisList["6-31G"].push_back("manganese"); BasisList["6-31G"].push_back("iron"); BasisList["6-31G"].push_back("cobalt"); BasisList["6-31G"].push_back("nickel"); BasisList["6-31G"].push_back("copper"); BasisList["6-31G"].push_back("zinc"); BasisList["6-31G*"].push_back("hydrogen"); BasisList["6-31G*"].push_back("helium"); BasisList["6-31G*"].push_back("lithium"); BasisList["6-31G*"].push_back("beryllium"); BasisList["6-31G*"].push_back("boron"); BasisList["6-31G*"].push_back("carbon"); BasisList["6-31G*"].push_back("nitrogen"); BasisList["6-31G*"].push_back("oxygen"); BasisList["6-31G*"].push_back("fluorine"); BasisList["6-31G*"].push_back("neon"); BasisList["6-31G*"].push_back("sodium"); BasisList["6-31G*"].push_back("magnesium"); BasisList["6-31G*"].push_back("aluminum"); BasisList["6-31G*"].push_back("silicon"); BasisList["6-31G*"].push_back("phosphorus"); 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BasisList["aug-cc-pCVQZ"].push_back("oxygen"); BasisList["aug-cc-pCVQZ"].push_back("fluorine"); BasisList["aug-cc-pCVQZ"].push_back("neon"); BasisList["aug-cc-pCVQZ"].push_back("aluminum"); BasisList["aug-cc-pCVQZ"].push_back("silicon"); BasisList["aug-cc-pCVQZ"].push_back("phosphorus"); BasisList["aug-cc-pCVQZ"].push_back("sulfur"); BasisList["aug-cc-pCVQZ"].push_back("chlorine"); BasisList["aug-cc-pCVQZ"].push_back("argon"); BasisList["aug-cc-pCVTZ"].push_back("boron"); BasisList["aug-cc-pCVTZ"].push_back("carbon"); BasisList["aug-cc-pCVTZ"].push_back("nitrogen"); BasisList["aug-cc-pCVTZ"].push_back("oxygen"); BasisList["aug-cc-pCVTZ"].push_back("fluorine"); BasisList["aug-cc-pCVTZ"].push_back("neon"); BasisList["aug-cc-pCVTZ"].push_back("aluminum"); BasisList["aug-cc-pCVTZ"].push_back("silicon"); BasisList["aug-cc-pCVTZ"].push_back("phosphorus"); BasisList["aug-cc-pCVTZ"].push_back("sulfur"); BasisList["aug-cc-pCVTZ"].push_back("chlorine"); BasisList["aug-cc-pCVTZ"].push_back("argon"); BasisList["aug-cc-pV5Z"].push_back("hydrogen"); BasisList["aug-cc-pV5Z"].push_back("helium"); BasisList["aug-cc-pV5Z"].push_back("boron"); BasisList["aug-cc-pV5Z"].push_back("carbon"); BasisList["aug-cc-pV5Z"].push_back("nitrogen"); BasisList["aug-cc-pV5Z"].push_back("oxygen"); BasisList["aug-cc-pV5Z"].push_back("fluorine"); BasisList["aug-cc-pV5Z"].push_back("neon"); BasisList["aug-cc-pV5Z"].push_back("aluminum"); BasisList["aug-cc-pV5Z"].push_back("silicon"); BasisList["aug-cc-pV5Z"].push_back("phosphorus"); BasisList["aug-cc-pV5Z"].push_back("sulfur"); BasisList["aug-cc-pV5Z"].push_back("chlorine"); BasisList["aug-cc-pV5Z"].push_back("argon"); BasisList["aug-cc-pV5Z"].push_back("gallium"); BasisList["aug-cc-pV5Z"].push_back("germanium"); BasisList["aug-cc-pV5Z"].push_back("arsenic"); BasisList["aug-cc-pV5Z"].push_back("selenium"); BasisList["aug-cc-pV5Z"].push_back("bromine"); BasisList["aug-cc-pV5Z"].push_back("krypton"); BasisList["aug-cc-pV6Z"].push_back("hydrogen"); BasisList["aug-cc-pV6Z"].push_back("helium"); BasisList["aug-cc-pV6Z"].push_back("boron"); BasisList["aug-cc-pV6Z"].push_back("carbon"); BasisList["aug-cc-pV6Z"].push_back("nitrogen"); BasisList["aug-cc-pV6Z"].push_back("oxygen"); BasisList["aug-cc-pV6Z"].push_back("fluorine"); BasisList["aug-cc-pV6Z"].push_back("neon"); BasisList["aug-cc-pV6Z"].push_back("aluminum"); BasisList["aug-cc-pV6Z"].push_back("silicon"); BasisList["aug-cc-pV6Z"].push_back("phosphorus"); BasisList["aug-cc-pV6Z"].push_back("sulfur"); BasisList["aug-cc-pV6Z"].push_back("chlorine"); BasisList["aug-cc-pV6Z"].push_back("argon"); BasisList["aug-cc-pVDZ"].push_back("hydrogen"); BasisList["aug-cc-pVDZ"].push_back("helium"); BasisList["aug-cc-pVDZ"].push_back("boron"); BasisList["aug-cc-pVDZ"].push_back("carbon"); BasisList["aug-cc-pVDZ"].push_back("nitrogen"); BasisList["aug-cc-pVDZ"].push_back("oxygen"); BasisList["aug-cc-pVDZ"].push_back("fluorine"); BasisList["aug-cc-pVDZ"].push_back("neon"); BasisList["aug-cc-pVDZ"].push_back("aluminum"); BasisList["aug-cc-pVDZ"].push_back("silicon"); BasisList["aug-cc-pVDZ"].push_back("phosphorus"); BasisList["aug-cc-pVDZ"].push_back("sulfur"); BasisList["aug-cc-pVDZ"].push_back("chlorine"); BasisList["aug-cc-pVDZ"].push_back("argon"); BasisList["aug-cc-pVDZ"].push_back("gallium"); BasisList["aug-cc-pVDZ"].push_back("germanium"); BasisList["aug-cc-pVDZ"].push_back("arsenic"); BasisList["aug-cc-pVDZ"].push_back("selenium"); BasisList["aug-cc-pVDZ"].push_back("bromine"); BasisList["aug-cc-pVDZ"].push_back("krypton"); BasisList["aug-cc-pVQZ"].push_back("hydrogen"); BasisList["aug-cc-pVQZ"].push_back("helium"); BasisList["aug-cc-pVQZ"].push_back("boron"); BasisList["aug-cc-pVQZ"].push_back("carbon"); BasisList["aug-cc-pVQZ"].push_back("nitrogen"); BasisList["aug-cc-pVQZ"].push_back("oxygen"); BasisList["aug-cc-pVQZ"].push_back("fluorine"); BasisList["aug-cc-pVQZ"].push_back("neon"); BasisList["aug-cc-pVQZ"].push_back("aluminum"); BasisList["aug-cc-pVQZ"].push_back("silicon"); BasisList["aug-cc-pVQZ"].push_back("phosphorus"); BasisList["aug-cc-pVQZ"].push_back("sulfur"); 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BasisList["augmentation-cc-pV6Z-RI"].push_back("hydrogen"); BasisList["augmentation-cc-pV6Z-RI"].push_back("helium"); BasisList["augmentation-cc-pV6Z-RI"].push_back("boron"); BasisList["augmentation-cc-pV6Z-RI"].push_back("carbon"); BasisList["augmentation-cc-pV6Z-RI"].push_back("nitrogen"); BasisList["augmentation-cc-pV6Z-RI"].push_back("oxygen"); BasisList["augmentation-cc-pV6Z-RI"].push_back("fluorine"); BasisList["augmentation-cc-pV6Z-RI"].push_back("neon"); BasisList["augmentation-cc-pV6Z-RI"].push_back("aluminum"); BasisList["augmentation-cc-pV6Z-RI"].push_back("silicon"); BasisList["augmentation-cc-pV6Z-RI"].push_back("phosphorus"); BasisList["augmentation-cc-pV6Z-RI"].push_back("sulfur"); BasisList["augmentation-cc-pV6Z-RI"].push_back("chlorine"); BasisList["augmentation-cc-pV6Z-RI"].push_back("argon"); BasisList["augmentation-cc-pVDZ"].push_back("hydrogen"); BasisList["augmentation-cc-pVDZ"].push_back("boron"); BasisList["augmentation-cc-pVDZ"].push_back("carbon"); BasisList["augmentation-cc-pVDZ"].push_back("nitrogen"); BasisList["augmentation-cc-pVDZ"].push_back("oxygen"); BasisList["augmentation-cc-pVDZ"].push_back("fluorine"); BasisList["augmentation-cc-pVDZ"].push_back("neon"); BasisList["augmentation-cc-pVDZ"].push_back("aluminum"); BasisList["augmentation-cc-pVDZ"].push_back("silicon"); BasisList["augmentation-cc-pVDZ"].push_back("phosphorus"); BasisList["augmentation-cc-pVDZ"].push_back("sulfur"); BasisList["augmentation-cc-pVDZ"].push_back("chlorine"); BasisList["augmentation-cc-pVDZ"].push_back("argon"); BasisList["augmentation-cc-pVDZ"].push_back("gallium"); BasisList["augmentation-cc-pVDZ"].push_back("germanium"); BasisList["augmentation-cc-pVDZ"].push_back("arsenic"); BasisList["augmentation-cc-pVDZ"].push_back("selenium"); BasisList["augmentation-cc-pVDZ"].push_back("bromine"); BasisList["augmentation-cc-pVDZ"].push_back("krypton"); BasisList["augmentation-cc-pVDZ-RI"].push_back("hydrogen"); BasisList["augmentation-cc-pVDZ-RI"].push_back("helium"); BasisList["augmentation-cc-pVDZ-RI"].push_back("boron"); BasisList["augmentation-cc-pVDZ-RI"].push_back("carbon"); BasisList["augmentation-cc-pVDZ-RI"].push_back("nitrogen"); BasisList["augmentation-cc-pVDZ-RI"].push_back("oxygen"); BasisList["augmentation-cc-pVDZ-RI"].push_back("fluorine"); BasisList["augmentation-cc-pVDZ-RI"].push_back("neon"); BasisList["augmentation-cc-pVDZ-RI"].push_back("aluminum"); BasisList["augmentation-cc-pVDZ-RI"].push_back("silicon"); BasisList["augmentation-cc-pVDZ-RI"].push_back("phosphorus"); BasisList["augmentation-cc-pVDZ-RI"].push_back("sulfur"); BasisList["augmentation-cc-pVDZ-RI"].push_back("chlorine"); BasisList["augmentation-cc-pVDZ-RI"].push_back("argon"); BasisList["augmentation-cc-pVQZ-DK"].push_back("scandium"); BasisList["augmentation-cc-pVQZ-DK"].push_back("titanium"); BasisList["augmentation-cc-pVQZ-DK"].push_back("vanadium"); BasisList["augmentation-cc-pVQZ-DK"].push_back("chromium"); BasisList["augmentation-cc-pVQZ-DK"].push_back("manganese"); BasisList["augmentation-cc-pVQZ-DK"].push_back("iron"); BasisList["augmentation-cc-pVQZ-DK"].push_back("cobalt"); BasisList["augmentation-cc-pVQZ-DK"].push_back("nickel"); BasisList["augmentation-cc-pVQZ-DK"].push_back("copper"); BasisList["augmentation-cc-pVQZ-DK"].push_back("zinc"); BasisList["augmentation-cc-pVQZ"].push_back("hydrogen"); BasisList["augmentation-cc-pVQZ"].push_back("boron"); BasisList["augmentation-cc-pVQZ"].push_back("carbon"); BasisList["augmentation-cc-pVQZ"].push_back("nitrogen"); BasisList["augmentation-cc-pVQZ"].push_back("oxygen"); BasisList["augmentation-cc-pVQZ"].push_back("fluorine"); BasisList["augmentation-cc-pVQZ"].push_back("neon"); BasisList["augmentation-cc-pVQZ"].push_back("aluminum"); BasisList["augmentation-cc-pVQZ"].push_back("silicon"); BasisList["augmentation-cc-pVQZ"].push_back("phosphorus"); BasisList["augmentation-cc-pVQZ"].push_back("sulfur"); BasisList["augmentation-cc-pVQZ"].push_back("chlorine"); BasisList["augmentation-cc-pVQZ"].push_back("argon"); BasisList["augmentation-cc-pVQZ"].push_back("gallium"); BasisList["augmentation-cc-pVQZ"].push_back("germanium"); BasisList["augmentation-cc-pVQZ"].push_back("arsenic"); BasisList["augmentation-cc-pVQZ"].push_back("selenium"); BasisList["augmentation-cc-pVQZ"].push_back("bromine"); BasisList["augmentation-cc-pVQZ"].push_back("krypton"); BasisList["augmentation-cc-pVQZ"].push_back("scandium"); BasisList["augmentation-cc-pVQZ"].push_back("titanium"); BasisList["augmentation-cc-pVQZ"].push_back("vanadium"); BasisList["augmentation-cc-pVQZ"].push_back("chromium"); BasisList["augmentation-cc-pVQZ"].push_back("manganese"); BasisList["augmentation-cc-pVQZ"].push_back("iron"); BasisList["augmentation-cc-pVQZ"].push_back("cobalt"); BasisList["augmentation-cc-pVQZ"].push_back("nickel"); BasisList["augmentation-cc-pVQZ"].push_back("copper"); BasisList["augmentation-cc-pVQZ"].push_back("zinc"); BasisList["augmentation-cc-pVQZ-RI"].push_back("hydrogen"); BasisList["augmentation-cc-pVQZ-RI"].push_back("helium"); BasisList["augmentation-cc-pVQZ-RI"].push_back("boron"); BasisList["augmentation-cc-pVQZ-RI"].push_back("carbon"); BasisList["augmentation-cc-pVQZ-RI"].push_back("nitrogen"); BasisList["augmentation-cc-pVQZ-RI"].push_back("oxygen"); BasisList["augmentation-cc-pVQZ-RI"].push_back("fluorine"); BasisList["augmentation-cc-pVQZ-RI"].push_back("neon"); BasisList["augmentation-cc-pVQZ-RI"].push_back("aluminum"); BasisList["augmentation-cc-pVQZ-RI"].push_back("silicon"); BasisList["augmentation-cc-pVQZ-RI"].push_back("phosphorus"); BasisList["augmentation-cc-pVQZ-RI"].push_back("sulfur"); BasisList["augmentation-cc-pVQZ-RI"].push_back("chlorine"); BasisList["augmentation-cc-pVQZ-RI"].push_back("argon"); BasisList["augmentation-cc-pVTZ-DK"].push_back("scandium"); BasisList["augmentation-cc-pVTZ-DK"].push_back("titanium"); BasisList["augmentation-cc-pVTZ-DK"].push_back("vanadium"); BasisList["augmentation-cc-pVTZ-DK"].push_back("chromium"); BasisList["augmentation-cc-pVTZ-DK"].push_back("manganese"); BasisList["augmentation-cc-pVTZ-DK"].push_back("iron"); BasisList["augmentation-cc-pVTZ-DK"].push_back("cobalt"); BasisList["augmentation-cc-pVTZ-DK"].push_back("nickel"); BasisList["augmentation-cc-pVTZ-DK"].push_back("copper"); BasisList["augmentation-cc-pVTZ-DK"].push_back("zinc"); BasisList["augmentation-cc-pVTZ"].push_back("hydrogen"); BasisList["augmentation-cc-pVTZ"].push_back("boron"); BasisList["augmentation-cc-pVTZ"].push_back("carbon"); BasisList["augmentation-cc-pVTZ"].push_back("nitrogen"); BasisList["augmentation-cc-pVTZ"].push_back("oxygen"); BasisList["augmentation-cc-pVTZ"].push_back("fluorine"); BasisList["augmentation-cc-pVTZ"].push_back("neon"); BasisList["augmentation-cc-pVTZ"].push_back("aluminum"); BasisList["augmentation-cc-pVTZ"].push_back("silicon"); BasisList["augmentation-cc-pVTZ"].push_back("phosphorus"); BasisList["augmentation-cc-pVTZ"].push_back("sulfur"); BasisList["augmentation-cc-pVTZ"].push_back("chlorine"); BasisList["augmentation-cc-pVTZ"].push_back("argon"); BasisList["augmentation-cc-pVTZ"].push_back("gallium"); BasisList["augmentation-cc-pVTZ"].push_back("germanium"); BasisList["augmentation-cc-pVTZ"].push_back("arsenic"); BasisList["augmentation-cc-pVTZ"].push_back("selenium"); BasisList["augmentation-cc-pVTZ"].push_back("bromine"); BasisList["augmentation-cc-pVTZ"].push_back("krypton"); BasisList["augmentation-cc-pVTZ"].push_back("scandium"); BasisList["augmentation-cc-pVTZ"].push_back("titanium"); BasisList["augmentation-cc-pVTZ"].push_back("vanadium"); BasisList["augmentation-cc-pVTZ"].push_back("chromium"); BasisList["augmentation-cc-pVTZ"].push_back("manganese"); BasisList["augmentation-cc-pVTZ"].push_back("iron"); BasisList["augmentation-cc-pVTZ"].push_back("cobalt"); BasisList["augmentation-cc-pVTZ"].push_back("nickel"); BasisList["augmentation-cc-pVTZ"].push_back("copper"); BasisList["augmentation-cc-pVTZ"].push_back("zinc"); BasisList["augmentation-cc-pVTZ-RI"].push_back("hydrogen"); BasisList["augmentation-cc-pVTZ-RI"].push_back("helium"); BasisList["augmentation-cc-pVTZ-RI"].push_back("boron"); BasisList["augmentation-cc-pVTZ-RI"].push_back("carbon"); BasisList["augmentation-cc-pVTZ-RI"].push_back("nitrogen"); BasisList["augmentation-cc-pVTZ-RI"].push_back("oxygen"); BasisList["augmentation-cc-pVTZ-RI"].push_back("fluorine"); BasisList["augmentation-cc-pVTZ-RI"].push_back("neon"); BasisList["augmentation-cc-pVTZ-RI"].push_back("aluminum"); BasisList["augmentation-cc-pVTZ-RI"].push_back("silicon"); BasisList["augmentation-cc-pVTZ-RI"].push_back("phosphorus"); BasisList["augmentation-cc-pVTZ-RI"].push_back("sulfur"); BasisList["augmentation-cc-pVTZ-RI"].push_back("chlorine"); BasisList["augmentation-cc-pVTZ-RI"].push_back("argon"); BasisList["cc-pCV5Z"].push_back("boron"); BasisList["cc-pCV5Z"].push_back("carbon"); BasisList["cc-pCV5Z"].push_back("nitrogen"); BasisList["cc-pCV5Z"].push_back("oxygen"); BasisList["cc-pCV5Z"].push_back("fluorine"); BasisList["cc-pCV5Z"].push_back("neon"); BasisList["cc-pCVDZ"].push_back("lithium"); BasisList["cc-pCVDZ"].push_back("boron"); BasisList["cc-pCVDZ"].push_back("carbon"); BasisList["cc-pCVDZ"].push_back("nitrogen"); BasisList["cc-pCVDZ"].push_back("oxygen"); BasisList["cc-pCVDZ"].push_back("fluorine"); BasisList["cc-pCVDZ"].push_back("neon"); BasisList["cc-pCVDZ"].push_back("sodium"); BasisList["cc-pCVDZ"].push_back("magnesium"); BasisList["cc-pCVDZ"].push_back("aluminum"); BasisList["cc-pCVDZ"].push_back("silicon"); BasisList["cc-pCVDZ"].push_back("phosphorus"); BasisList["cc-pCVDZ"].push_back("sulfur"); BasisList["cc-pCVDZ"].push_back("chlorine"); BasisList["cc-pCVDZ"].push_back("argon"); BasisList["cc-pCVQZ"].push_back("lithium"); BasisList["cc-pCVQZ"].push_back("boron"); BasisList["cc-pCVQZ"].push_back("carbon"); BasisList["cc-pCVQZ"].push_back("nitrogen"); BasisList["cc-pCVQZ"].push_back("oxygen"); BasisList["cc-pCVQZ"].push_back("fluorine"); BasisList["cc-pCVQZ"].push_back("neon"); BasisList["cc-pCVQZ"].push_back("sodium"); BasisList["cc-pCVQZ"].push_back("magnesium"); BasisList["cc-pCVQZ"].push_back("aluminum"); BasisList["cc-pCVQZ"].push_back("silicon"); BasisList["cc-pCVQZ"].push_back("phosphorus"); BasisList["cc-pCVQZ"].push_back("sulfur"); BasisList["cc-pCVQZ"].push_back("chlorine"); BasisList["cc-pCVQZ"].push_back("argon"); BasisList["cc-pCVTZ"].push_back("lithium"); BasisList["cc-pCVTZ"].push_back("boron"); BasisList["cc-pCVTZ"].push_back("carbon"); BasisList["cc-pCVTZ"].push_back("nitrogen"); BasisList["cc-pCVTZ"].push_back("oxygen"); BasisList["cc-pCVTZ"].push_back("fluorine"); BasisList["cc-pCVTZ"].push_back("neon"); BasisList["cc-pCVTZ"].push_back("sodium"); BasisList["cc-pCVTZ"].push_back("magnesium"); BasisList["cc-pCVTZ"].push_back("aluminum"); BasisList["cc-pCVTZ"].push_back("silicon"); BasisList["cc-pCVTZ"].push_back("phosphorus"); BasisList["cc-pCVTZ"].push_back("sulfur"); BasisList["cc-pCVTZ"].push_back("chlorine"); BasisList["cc-pCVTZ"].push_back("argon"); BasisList["cc-pV5Z-DK"].push_back("hydrogen"); BasisList["cc-pV5Z-DK"].push_back("helium"); BasisList["cc-pV5Z-DK"].push_back("lithium"); BasisList["cc-pV5Z-DK"].push_back("beryllium"); BasisList["cc-pV5Z-DK"].push_back("boron"); BasisList["cc-pV5Z-DK"].push_back("carbon"); BasisList["cc-pV5Z-DK"].push_back("nitrogen"); BasisList["cc-pV5Z-DK"].push_back("oxygen"); BasisList["cc-pV5Z-DK"].push_back("fluorine"); BasisList["cc-pV5Z-DK"].push_back("neon"); BasisList["cc-pV5Z-DK"].push_back("aluminum"); BasisList["cc-pV5Z-DK"].push_back("silicon"); BasisList["cc-pV5Z-DK"].push_back("phosphorus"); BasisList["cc-pV5Z-DK"].push_back("sulfur"); BasisList["cc-pV5Z-DK"].push_back("chlorine"); BasisList["cc-pV5Z-DK"].push_back("argon"); BasisList["cc-pV5Z-DK"].push_back("gallium"); BasisList["cc-pV5Z-DK"].push_back("germanium"); BasisList["cc-pV5Z-DK"].push_back("arsenic"); BasisList["cc-pV5Z-DK"].push_back("selenium"); BasisList["cc-pV5Z-DK"].push_back("bromine"); BasisList["cc-pV5Z-DK"].push_back("krypton"); BasisList["cc-pV5Z-DK"].push_back("scandium"); BasisList["cc-pV5Z-DK"].push_back("titanium"); BasisList["cc-pV5Z-DK"].push_back("vanadium"); BasisList["cc-pV5Z-DK"].push_back("chromium"); BasisList["cc-pV5Z-DK"].push_back("manganese"); BasisList["cc-pV5Z-DK"].push_back("iron"); BasisList["cc-pV5Z-DK"].push_back("cobalt"); BasisList["cc-pV5Z-DK"].push_back("nickel"); BasisList["cc-pV5Z-DK"].push_back("copper"); BasisList["cc-pV5Z-DK"].push_back("zinc"); BasisList["cc-pV5Z"].push_back("hydrogen"); BasisList["cc-pV5Z"].push_back("helium"); BasisList["cc-pV5Z"].push_back("lithium"); BasisList["cc-pV5Z"].push_back("beryllium"); BasisList["cc-pV5Z"].push_back("boron"); BasisList["cc-pV5Z"].push_back("carbon"); BasisList["cc-pV5Z"].push_back("nitrogen"); BasisList["cc-pV5Z"].push_back("oxygen"); BasisList["cc-pV5Z"].push_back("fluorine"); BasisList["cc-pV5Z"].push_back("neon"); BasisList["cc-pV5Z"].push_back("sodium"); BasisList["cc-pV5Z"].push_back("magnesium"); BasisList["cc-pV5Z"].push_back("aluminum"); BasisList["cc-pV5Z"].push_back("silicon"); BasisList["cc-pV5Z"].push_back("phosphorus"); BasisList["cc-pV5Z"].push_back("sulfur"); BasisList["cc-pV5Z"].push_back("chlorine"); BasisList["cc-pV5Z"].push_back("argon"); BasisList["cc-pV5Z"].push_back("calcium"); BasisList["cc-pV5Z"].push_back("gallium"); BasisList["cc-pV5Z"].push_back("germanium"); BasisList["cc-pV5Z"].push_back("arsenic"); BasisList["cc-pV5Z"].push_back("selenium"); BasisList["cc-pV5Z"].push_back("bromine"); BasisList["cc-pV5Z"].push_back("krypton"); BasisList["cc-pV5Z"].push_back("scandium"); BasisList["cc-pV5Z"].push_back("titanium"); BasisList["cc-pV5Z"].push_back("vanadium"); BasisList["cc-pV5Z"].push_back("chromium"); BasisList["cc-pV5Z"].push_back("manganese"); BasisList["cc-pV5Z"].push_back("iron"); BasisList["cc-pV5Z"].push_back("cobalt"); BasisList["cc-pV5Z"].push_back("nickel"); BasisList["cc-pV5Z"].push_back("copper"); BasisList["cc-pV5Z"].push_back("zinc"); BasisList["cc-pV5Z-RI"].push_back("hydrogen"); BasisList["cc-pV5Z-RI"].push_back("helium"); BasisList["cc-pV5Z-RI"].push_back("lithium"); BasisList["cc-pV5Z-RI"].push_back("beryllium"); BasisList["cc-pV5Z-RI"].push_back("boron"); BasisList["cc-pV5Z-RI"].push_back("carbon"); BasisList["cc-pV5Z-RI"].push_back("nitrogen"); BasisList["cc-pV5Z-RI"].push_back("oxygen"); BasisList["cc-pV5Z-RI"].push_back("fluorine"); BasisList["cc-pV5Z-RI"].push_back("neon"); BasisList["cc-pV5Z-RI"].push_back("sodium"); BasisList["cc-pV5Z-RI"].push_back("magnesium"); BasisList["cc-pV5Z-RI"].push_back("aluminum"); BasisList["cc-pV5Z-RI"].push_back("silicon"); BasisList["cc-pV5Z-RI"].push_back("phosphorus"); BasisList["cc-pV5Z-RI"].push_back("sulfur"); BasisList["cc-pV5Z-RI"].push_back("chlorine"); BasisList["cc-pV5Z-RI"].push_back("argon"); BasisList["cc-pV6Z"].push_back("hydrogen"); BasisList["cc-pV6Z"].push_back("helium"); BasisList["cc-pV6Z"].push_back("boron"); BasisList["cc-pV6Z"].push_back("carbon"); BasisList["cc-pV6Z"].push_back("nitrogen"); BasisList["cc-pV6Z"].push_back("oxygen"); BasisList["cc-pV6Z"].push_back("fluorine"); BasisList["cc-pV6Z"].push_back("neon"); BasisList["cc-pV6Z"].push_back("aluminum"); BasisList["cc-pV6Z"].push_back("silicon"); BasisList["cc-pV6Z"].push_back("phosphorus"); BasisList["cc-pV6Z"].push_back("sulfur"); BasisList["cc-pV6Z"].push_back("chlorine"); BasisList["cc-pV6Z"].push_back("argon"); BasisList["cc-pV6Z-RI"].push_back("hydrogen"); BasisList["cc-pV6Z-RI"].push_back("helium"); BasisList["cc-pV6Z-RI"].push_back("lithium"); BasisList["cc-pV6Z-RI"].push_back("beryllium"); BasisList["cc-pV6Z-RI"].push_back("boron"); BasisList["cc-pV6Z-RI"].push_back("carbon"); BasisList["cc-pV6Z-RI"].push_back("nitrogen"); BasisList["cc-pV6Z-RI"].push_back("oxygen"); BasisList["cc-pV6Z-RI"].push_back("fluorine"); BasisList["cc-pV6Z-RI"].push_back("neon"); BasisList["cc-pV6Z-RI"].push_back("sodium"); BasisList["cc-pV6Z-RI"].push_back("magnesium"); BasisList["cc-pV6Z-RI"].push_back("aluminum"); BasisList["cc-pV6Z-RI"].push_back("silicon"); BasisList["cc-pV6Z-RI"].push_back("phosphorus"); BasisList["cc-pV6Z-RI"].push_back("sulfur"); BasisList["cc-pV6Z-RI"].push_back("chlorine"); BasisList["cc-pV6Z-RI"].push_back("argon"); BasisList["cc-pVDZ-DK"].push_back("hydrogen"); BasisList["cc-pVDZ-DK"].push_back("helium"); BasisList["cc-pVDZ-DK"].push_back("boron"); BasisList["cc-pVDZ-DK"].push_back("carbon"); BasisList["cc-pVDZ-DK"].push_back("nitrogen"); BasisList["cc-pVDZ-DK"].push_back("oxygen"); BasisList["cc-pVDZ-DK"].push_back("fluorine"); BasisList["cc-pVDZ-DK"].push_back("neon"); BasisList["cc-pVDZ-DK"].push_back("aluminum"); BasisList["cc-pVDZ-DK"].push_back("silicon"); BasisList["cc-pVDZ-DK"].push_back("phosphorus"); BasisList["cc-pVDZ-DK"].push_back("sulfur"); BasisList["cc-pVDZ-DK"].push_back("chlorine"); BasisList["cc-pVDZ-DK"].push_back("argon"); BasisList["cc-pVDZ-DK"].push_back("gallium"); BasisList["cc-pVDZ-DK"].push_back("germanium"); BasisList["cc-pVDZ-DK"].push_back("arsenic"); BasisList["cc-pVDZ-DK"].push_back("selenium"); BasisList["cc-pVDZ-DK"].push_back("bromine"); BasisList["cc-pVDZ-DK"].push_back("krypton"); BasisList["cc-pVDZ"].push_back("hydrogen"); BasisList["cc-pVDZ"].push_back("helium"); BasisList["cc-pVDZ"].push_back("lithium"); BasisList["cc-pVDZ"].push_back("beryllium"); BasisList["cc-pVDZ"].push_back("boron"); BasisList["cc-pVDZ"].push_back("carbon"); BasisList["cc-pVDZ"].push_back("nitrogen"); BasisList["cc-pVDZ"].push_back("oxygen"); BasisList["cc-pVDZ"].push_back("fluorine"); BasisList["cc-pVDZ"].push_back("neon"); BasisList["cc-pVDZ"].push_back("sodium"); BasisList["cc-pVDZ"].push_back("magnesium"); BasisList["cc-pVDZ"].push_back("aluminum"); BasisList["cc-pVDZ"].push_back("silicon"); BasisList["cc-pVDZ"].push_back("phosphorus"); BasisList["cc-pVDZ"].push_back("sulfur"); BasisList["cc-pVDZ"].push_back("chlorine"); BasisList["cc-pVDZ"].push_back("argon"); BasisList["cc-pVDZ"].push_back("calcium"); BasisList["cc-pVDZ"].push_back("gallium"); BasisList["cc-pVDZ"].push_back("germanium"); BasisList["cc-pVDZ"].push_back("arsenic"); BasisList["cc-pVDZ"].push_back("selenium"); BasisList["cc-pVDZ"].push_back("bromine"); BasisList["cc-pVDZ"].push_back("krypton"); BasisList["cc-pVDZ-RI"].push_back("hydrogen"); BasisList["cc-pVDZ-RI"].push_back("helium"); BasisList["cc-pVDZ-RI"].push_back("lithium"); BasisList["cc-pVDZ-RI"].push_back("beryllium"); BasisList["cc-pVDZ-RI"].push_back("boron"); BasisList["cc-pVDZ-RI"].push_back("carbon"); BasisList["cc-pVDZ-RI"].push_back("nitrogen"); BasisList["cc-pVDZ-RI"].push_back("oxygen"); BasisList["cc-pVDZ-RI"].push_back("fluorine"); BasisList["cc-pVDZ-RI"].push_back("neon"); BasisList["cc-pVDZ-RI"].push_back("sodium"); BasisList["cc-pVDZ-RI"].push_back("magnesium"); BasisList["cc-pVDZ-RI"].push_back("aluminum"); BasisList["cc-pVDZ-RI"].push_back("silicon"); BasisList["cc-pVDZ-RI"].push_back("phosphorus"); BasisList["cc-pVDZ-RI"].push_back("sulfur"); BasisList["cc-pVDZ-RI"].push_back("chlorine"); BasisList["cc-pVDZ-RI"].push_back("argon"); BasisList["cc-pVQZ-DK"].push_back("hydrogen"); BasisList["cc-pVQZ-DK"].push_back("helium"); BasisList["cc-pVQZ-DK"].push_back("boron"); BasisList["cc-pVQZ-DK"].push_back("carbon"); BasisList["cc-pVQZ-DK"].push_back("nitrogen"); BasisList["cc-pVQZ-DK"].push_back("oxygen"); BasisList["cc-pVQZ-DK"].push_back("fluorine"); BasisList["cc-pVQZ-DK"].push_back("neon"); BasisList["cc-pVQZ-DK"].push_back("aluminum"); BasisList["cc-pVQZ-DK"].push_back("silicon"); BasisList["cc-pVQZ-DK"].push_back("phosphorus"); BasisList["cc-pVQZ-DK"].push_back("sulfur"); BasisList["cc-pVQZ-DK"].push_back("chlorine"); BasisList["cc-pVQZ-DK"].push_back("argon"); BasisList["cc-pVQZ-DK"].push_back("gallium"); BasisList["cc-pVQZ-DK"].push_back("germanium"); BasisList["cc-pVQZ-DK"].push_back("arsenic"); BasisList["cc-pVQZ-DK"].push_back("selenium"); BasisList["cc-pVQZ-DK"].push_back("bromine"); BasisList["cc-pVQZ-DK"].push_back("krypton"); BasisList["cc-pVQZ-DK"].push_back("scandium"); BasisList["cc-pVQZ-DK"].push_back("titanium"); BasisList["cc-pVQZ-DK"].push_back("vanadium"); BasisList["cc-pVQZ-DK"].push_back("chromium"); BasisList["cc-pVQZ-DK"].push_back("manganese"); BasisList["cc-pVQZ-DK"].push_back("iron"); BasisList["cc-pVQZ-DK"].push_back("cobalt"); BasisList["cc-pVQZ-DK"].push_back("nickel"); BasisList["cc-pVQZ-DK"].push_back("copper"); BasisList["cc-pVQZ-DK"].push_back("zinc"); BasisList["cc-pVQZ"].push_back("hydrogen"); BasisList["cc-pVQZ"].push_back("helium"); BasisList["cc-pVQZ"].push_back("lithium"); BasisList["cc-pVQZ"].push_back("beryllium"); BasisList["cc-pVQZ"].push_back("boron"); BasisList["cc-pVQZ"].push_back("carbon"); BasisList["cc-pVQZ"].push_back("nitrogen"); BasisList["cc-pVQZ"].push_back("oxygen"); BasisList["cc-pVQZ"].push_back("fluorine"); BasisList["cc-pVQZ"].push_back("neon"); BasisList["cc-pVQZ"].push_back("sodium"); BasisList["cc-pVQZ"].push_back("magnesium"); BasisList["cc-pVQZ"].push_back("aluminum"); BasisList["cc-pVQZ"].push_back("silicon"); BasisList["cc-pVQZ"].push_back("phosphorus"); BasisList["cc-pVQZ"].push_back("sulfur"); BasisList["cc-pVQZ"].push_back("chlorine"); BasisList["cc-pVQZ"].push_back("argon"); BasisList["cc-pVQZ"].push_back("calcium"); BasisList["cc-pVQZ"].push_back("gallium"); BasisList["cc-pVQZ"].push_back("germanium"); BasisList["cc-pVQZ"].push_back("arsenic"); BasisList["cc-pVQZ"].push_back("selenium"); BasisList["cc-pVQZ"].push_back("bromine"); BasisList["cc-pVQZ"].push_back("krypton"); BasisList["cc-pVQZ"].push_back("scandium"); BasisList["cc-pVQZ"].push_back("titanium"); BasisList["cc-pVQZ"].push_back("vanadium"); BasisList["cc-pVQZ"].push_back("chromium"); BasisList["cc-pVQZ"].push_back("manganese"); BasisList["cc-pVQZ"].push_back("iron"); BasisList["cc-pVQZ"].push_back("cobalt"); BasisList["cc-pVQZ"].push_back("nickel"); BasisList["cc-pVQZ"].push_back("copper"); BasisList["cc-pVQZ"].push_back("zinc"); BasisList["cc-pVQZ-RI"].push_back("hydrogen"); BasisList["cc-pVQZ-RI"].push_back("helium"); BasisList["cc-pVQZ-RI"].push_back("lithium"); BasisList["cc-pVQZ-RI"].push_back("beryllium"); BasisList["cc-pVQZ-RI"].push_back("boron"); BasisList["cc-pVQZ-RI"].push_back("carbon"); BasisList["cc-pVQZ-RI"].push_back("nitrogen"); BasisList["cc-pVQZ-RI"].push_back("oxygen"); BasisList["cc-pVQZ-RI"].push_back("fluorine"); BasisList["cc-pVQZ-RI"].push_back("neon"); BasisList["cc-pVQZ-RI"].push_back("sodium"); BasisList["cc-pVQZ-RI"].push_back("magnesium"); BasisList["cc-pVQZ-RI"].push_back("aluminum"); BasisList["cc-pVQZ-RI"].push_back("silicon"); BasisList["cc-pVQZ-RI"].push_back("phosphorus"); BasisList["cc-pVQZ-RI"].push_back("sulfur"); BasisList["cc-pVQZ-RI"].push_back("chlorine"); BasisList["cc-pVQZ-RI"].push_back("argon"); BasisList["cc-pVTZ-DK"].push_back("hydrogen"); BasisList["cc-pVTZ-DK"].push_back("helium"); BasisList["cc-pVTZ-DK"].push_back("boron"); BasisList["cc-pVTZ-DK"].push_back("carbon"); BasisList["cc-pVTZ-DK"].push_back("nitrogen"); BasisList["cc-pVTZ-DK"].push_back("oxygen"); BasisList["cc-pVTZ-DK"].push_back("fluorine"); BasisList["cc-pVTZ-DK"].push_back("neon"); BasisList["cc-pVTZ-DK"].push_back("aluminum"); BasisList["cc-pVTZ-DK"].push_back("silicon"); BasisList["cc-pVTZ-DK"].push_back("phosphorus"); BasisList["cc-pVTZ-DK"].push_back("sulfur"); BasisList["cc-pVTZ-DK"].push_back("chlorine"); BasisList["cc-pVTZ-DK"].push_back("argon"); BasisList["cc-pVTZ-DK"].push_back("gallium"); BasisList["cc-pVTZ-DK"].push_back("germanium"); BasisList["cc-pVTZ-DK"].push_back("arsenic"); BasisList["cc-pVTZ-DK"].push_back("selenium"); BasisList["cc-pVTZ-DK"].push_back("bromine"); BasisList["cc-pVTZ-DK"].push_back("krypton"); BasisList["cc-pVTZ-DK"].push_back("scandium"); BasisList["cc-pVTZ-DK"].push_back("titanium"); BasisList["cc-pVTZ-DK"].push_back("vanadium"); BasisList["cc-pVTZ-DK"].push_back("chromium"); BasisList["cc-pVTZ-DK"].push_back("manganese"); BasisList["cc-pVTZ-DK"].push_back("iron"); BasisList["cc-pVTZ-DK"].push_back("cobalt"); BasisList["cc-pVTZ-DK"].push_back("nickel"); BasisList["cc-pVTZ-DK"].push_back("copper"); BasisList["cc-pVTZ-DK"].push_back("zinc"); BasisList["cc-pVTZ"].push_back("hydrogen"); BasisList["cc-pVTZ"].push_back("helium"); BasisList["cc-pVTZ"].push_back("lithium"); BasisList["cc-pVTZ"].push_back("beryllium"); BasisList["cc-pVTZ"].push_back("boron"); BasisList["cc-pVTZ"].push_back("carbon"); BasisList["cc-pVTZ"].push_back("nitrogen"); BasisList["cc-pVTZ"].push_back("oxygen"); BasisList["cc-pVTZ"].push_back("fluorine"); BasisList["cc-pVTZ"].push_back("neon"); BasisList["cc-pVTZ"].push_back("sodium"); BasisList["cc-pVTZ"].push_back("magnesium"); BasisList["cc-pVTZ"].push_back("aluminum"); BasisList["cc-pVTZ"].push_back("silicon"); BasisList["cc-pVTZ"].push_back("phosphorus"); BasisList["cc-pVTZ"].push_back("sulfur"); BasisList["cc-pVTZ"].push_back("chlorine"); BasisList["cc-pVTZ"].push_back("argon"); BasisList["cc-pVTZ"].push_back("calcium"); BasisList["cc-pVTZ"].push_back("gallium"); BasisList["cc-pVTZ"].push_back("germanium"); BasisList["cc-pVTZ"].push_back("arsenic"); BasisList["cc-pVTZ"].push_back("selenium"); BasisList["cc-pVTZ"].push_back("bromine"); BasisList["cc-pVTZ"].push_back("krypton"); BasisList["cc-pVTZ"].push_back("scandium"); BasisList["cc-pVTZ"].push_back("titanium"); BasisList["cc-pVTZ"].push_back("vanadium"); BasisList["cc-pVTZ"].push_back("chromium"); BasisList["cc-pVTZ"].push_back("manganese"); BasisList["cc-pVTZ"].push_back("iron"); BasisList["cc-pVTZ"].push_back("cobalt"); BasisList["cc-pVTZ"].push_back("nickel"); BasisList["cc-pVTZ"].push_back("copper"); BasisList["cc-pVTZ"].push_back("zinc"); BasisList["cc-pVTZ-RI"].push_back("hydrogen"); BasisList["cc-pVTZ-RI"].push_back("helium"); BasisList["cc-pVTZ-RI"].push_back("lithium"); BasisList["cc-pVTZ-RI"].push_back("beryllium"); BasisList["cc-pVTZ-RI"].push_back("boron"); BasisList["cc-pVTZ-RI"].push_back("carbon"); BasisList["cc-pVTZ-RI"].push_back("nitrogen"); BasisList["cc-pVTZ-RI"].push_back("oxygen"); BasisList["cc-pVTZ-RI"].push_back("fluorine"); BasisList["cc-pVTZ-RI"].push_back("neon"); BasisList["cc-pVTZ-RI"].push_back("sodium"); BasisList["cc-pVTZ-RI"].push_back("magnesium"); BasisList["cc-pVTZ-RI"].push_back("aluminum"); BasisList["cc-pVTZ-RI"].push_back("silicon"); BasisList["cc-pVTZ-RI"].push_back("phosphorus"); BasisList["cc-pVTZ-RI"].push_back("sulfur"); BasisList["cc-pVTZ-RI"].push_back("chlorine"); BasisList["cc-pVTZ-RI"].push_back("argon"); BasisList["cc-pwCV5Z-DK"].push_back("scandium"); BasisList["cc-pwCV5Z-DK"].push_back("titanium"); BasisList["cc-pwCV5Z-DK"].push_back("vanadium"); BasisList["cc-pwCV5Z-DK"].push_back("chromium"); BasisList["cc-pwCV5Z-DK"].push_back("manganese"); BasisList["cc-pwCV5Z-DK"].push_back("iron"); BasisList["cc-pwCV5Z-DK"].push_back("cobalt"); BasisList["cc-pwCV5Z-DK"].push_back("nickel"); BasisList["cc-pwCV5Z-DK"].push_back("copper"); BasisList["cc-pwCV5Z-DK"].push_back("zinc"); BasisList["cc-pwCV5Z"].push_back("scandium"); BasisList["cc-pwCV5Z"].push_back("titanium"); BasisList["cc-pwCV5Z"].push_back("vanadium"); BasisList["cc-pwCV5Z"].push_back("chromium"); BasisList["cc-pwCV5Z"].push_back("manganese"); BasisList["cc-pwCV5Z"].push_back("iron"); BasisList["cc-pwCV5Z"].push_back("cobalt"); BasisList["cc-pwCV5Z"].push_back("nickel"); BasisList["cc-pwCV5Z"].push_back("copper"); BasisList["cc-pwCV5Z"].push_back("zinc"); BasisList["cc-pwCVQZ-DK"].push_back("scandium"); BasisList["cc-pwCVQZ-DK"].push_back("titanium"); BasisList["cc-pwCVQZ-DK"].push_back("vanadium"); BasisList["cc-pwCVQZ-DK"].push_back("chromium"); BasisList["cc-pwCVQZ-DK"].push_back("manganese"); BasisList["cc-pwCVQZ-DK"].push_back("iron"); BasisList["cc-pwCVQZ-DK"].push_back("cobalt"); BasisList["cc-pwCVQZ-DK"].push_back("nickel"); BasisList["cc-pwCVQZ-DK"].push_back("copper"); BasisList["cc-pwCVQZ-DK"].push_back("zinc"); BasisList["cc-pwCVQZ"].push_back("scandium"); BasisList["cc-pwCVQZ"].push_back("titanium"); BasisList["cc-pwCVQZ"].push_back("vanadium"); BasisList["cc-pwCVQZ"].push_back("chromium"); BasisList["cc-pwCVQZ"].push_back("manganese"); BasisList["cc-pwCVQZ"].push_back("iron"); BasisList["cc-pwCVQZ"].push_back("cobalt"); BasisList["cc-pwCVQZ"].push_back("nickel"); BasisList["cc-pwCVQZ"].push_back("copper"); BasisList["cc-pwCVQZ"].push_back("zinc"); BasisList["cc-pwCVTZ-DK"].push_back("scandium"); BasisList["cc-pwCVTZ-DK"].push_back("titanium"); BasisList["cc-pwCVTZ-DK"].push_back("vanadium"); BasisList["cc-pwCVTZ-DK"].push_back("chromium"); BasisList["cc-pwCVTZ-DK"].push_back("manganese"); BasisList["cc-pwCVTZ-DK"].push_back("iron"); BasisList["cc-pwCVTZ-DK"].push_back("cobalt"); BasisList["cc-pwCVTZ-DK"].push_back("nickel"); BasisList["cc-pwCVTZ-DK"].push_back("copper"); BasisList["cc-pwCVTZ-DK"].push_back("zinc"); BasisList["cc-pwCVTZ"].push_back("scandium"); BasisList["cc-pwCVTZ"].push_back("titanium"); BasisList["cc-pwCVTZ"].push_back("vanadium"); BasisList["cc-pwCVTZ"].push_back("chromium"); BasisList["cc-pwCVTZ"].push_back("manganese"); BasisList["cc-pwCVTZ"].push_back("iron"); BasisList["cc-pwCVTZ"].push_back("cobalt"); BasisList["cc-pwCVTZ"].push_back("nickel"); BasisList["cc-pwCVTZ"].push_back("copper"); BasisList["cc-pwCVTZ"].push_back("zinc"); BasisList["DZ(Dunning)"].push_back("hydrogen"); BasisList["DZ(Dunning)"].push_back("lithium"); BasisList["DZ(Dunning)"].push_back("boron"); BasisList["DZ(Dunning)"].push_back("carbon"); BasisList["DZ(Dunning)"].push_back("nitrogen"); BasisList["DZ(Dunning)"].push_back("oxygen"); BasisList["DZ(Dunning)"].push_back("fluorine"); BasisList["DZ(Dunning)"].push_back("neon"); BasisList["DZ(Dunning)"].push_back("aluminum"); BasisList["DZ(Dunning)"].push_back("silicon"); BasisList["DZ(Dunning)"].push_back("phosphorus"); BasisList["DZ(Dunning)"].push_back("sulfur"); BasisList["DZ(Dunning)"].push_back("chlorine"); BasisList["DZP(Dunning)"].push_back("hydrogen"); BasisList["DZP(Dunning)"].push_back("lithium"); BasisList["DZP(Dunning)"].push_back("boron"); BasisList["DZP(Dunning)"].push_back("carbon"); BasisList["DZP(Dunning)"].push_back("nitrogen"); BasisList["DZP(Dunning)"].push_back("oxygen"); BasisList["DZP(Dunning)"].push_back("fluorine"); BasisList["DZP(Dunning)"].push_back("neon"); BasisList["DZP(Dunning)"].push_back("aluminum"); BasisList["DZP(Dunning)"].push_back("silicon"); BasisList["DZP(Dunning)"].push_back("phosphorus"); BasisList["DZP(Dunning)"].push_back("sulfur"); BasisList["DZP(Dunning)"].push_back("chlorine"); BasisList["DZP+Diffuse(Dunning)"].push_back("hydrogen"); BasisList["DZP+Diffuse(Dunning)"].push_back("boron"); BasisList["DZP+Diffuse(Dunning)"].push_back("carbon"); BasisList["DZP+Diffuse(Dunning)"].push_back("nitrogen"); BasisList["DZP+Diffuse(Dunning)"].push_back("oxygen"); BasisList["DZP+Diffuse(Dunning)"].push_back("fluorine"); BasisList["DZP+Diffuse(Dunning)"].push_back("neon"); BasisList["MIDI(Huzinaga)"].push_back("hydrogen"); BasisList["MIDI(Huzinaga)"].push_back("helium"); BasisList["MIDI(Huzinaga)"].push_back("lithium"); BasisList["MIDI(Huzinaga)"].push_back("beryllium"); BasisList["MIDI(Huzinaga)"].push_back("boron"); BasisList["MIDI(Huzinaga)"].push_back("carbon"); BasisList["MIDI(Huzinaga)"].push_back("nitrogen"); BasisList["MIDI(Huzinaga)"].push_back("oxygen"); BasisList["MIDI(Huzinaga)"].push_back("fluorine"); BasisList["MIDI(Huzinaga)"].push_back("neon"); BasisList["MIDI(Huzinaga)"].push_back("sodium"); BasisList["MIDI(Huzinaga)"].push_back("aluminum"); BasisList["MIDI(Huzinaga)"].push_back("silicon"); BasisList["MIDI(Huzinaga)"].push_back("phosphorus"); BasisList["MIDI(Huzinaga)"].push_back("sulfur"); BasisList["MIDI(Huzinaga)"].push_back("chlorine"); BasisList["MIDI(Huzinaga)"].push_back("argon"); BasisList["MIDI(Huzinaga)"].push_back("potassium"); BasisList["MINI(Huzinaga)"].push_back("hydrogen"); BasisList["MINI(Huzinaga)"].push_back("helium"); BasisList["MINI(Huzinaga)"].push_back("lithium"); BasisList["MINI(Huzinaga)"].push_back("beryllium"); BasisList["MINI(Huzinaga)"].push_back("boron"); BasisList["MINI(Huzinaga)"].push_back("carbon"); BasisList["MINI(Huzinaga)"].push_back("nitrogen"); BasisList["MINI(Huzinaga)"].push_back("oxygen"); BasisList["MINI(Huzinaga)"].push_back("fluorine"); BasisList["MINI(Huzinaga)"].push_back("neon"); BasisList["MINI(Huzinaga)"].push_back("sodium"); BasisList["MINI(Huzinaga)"].push_back("magnesium"); BasisList["MINI(Huzinaga)"].push_back("aluminum"); BasisList["MINI(Huzinaga)"].push_back("silicon"); BasisList["MINI(Huzinaga)"].push_back("phosphorus"); BasisList["MINI(Huzinaga)"].push_back("sulfur"); BasisList["MINI(Huzinaga)"].push_back("chlorine"); BasisList["MINI(Huzinaga)"].push_back("argon"); BasisList["MINI(Huzinaga)"].push_back("potassium"); BasisList["MINI(Huzinaga)"].push_back("calcium"); BasisList["MINI(Scaled)"].push_back("hydrogen"); BasisList["MINI(Scaled)"].push_back("helium"); BasisList["MINI(Scaled)"].push_back("lithium"); BasisList["MINI(Scaled)"].push_back("beryllium"); BasisList["MINI(Scaled)"].push_back("boron"); BasisList["MINI(Scaled)"].push_back("carbon"); BasisList["MINI(Scaled)"].push_back("nitrogen"); BasisList["MINI(Scaled)"].push_back("oxygen"); BasisList["MINI(Scaled)"].push_back("fluorine"); BasisList["MINI(Scaled)"].push_back("neon"); BasisList["MINI(Scaled)"].push_back("sodium"); BasisList["MINI(Scaled)"].push_back("magnesium"); BasisList["MINI(Scaled)"].push_back("aluminum"); BasisList["MINI(Scaled)"].push_back("silicon"); BasisList["MINI(Scaled)"].push_back("phosphorus"); BasisList["MINI(Scaled)"].push_back("sulfur"); BasisList["MINI(Scaled)"].push_back("chlorine"); BasisList["MINI(Scaled)"].push_back("argon"); BasisList["MINI(Scaled)"].push_back("potassium"); BasisList["MINI(Scaled)"].push_back("calcium"); BasisList["NASAAmesANO"].push_back("hydrogen"); BasisList["NASAAmesANO"].push_back("boron"); BasisList["NASAAmesANO"].push_back("carbon"); BasisList["NASAAmesANO"].push_back("nitrogen"); BasisList["NASAAmesANO"].push_back("oxygen"); BasisList["NASAAmesANO"].push_back("fluorine"); BasisList["NASAAmesANO"].push_back("neon"); BasisList["NASAAmesANO"].push_back("aluminum"); BasisList["NASAAmesANO"].push_back("phosphorus"); BasisList["NASAAmesANO"].push_back("titanium"); BasisList["NASAAmesANO"].push_back("iron"); BasisList["NASAAmesANO"].push_back("nickel"); BasisList["pc-0-aug"].push_back("hydrogen"); BasisList["pc-0-aug"].push_back("carbon"); BasisList["pc-0-aug"].push_back("nitrogen"); BasisList["pc-0-aug"].push_back("oxygen"); BasisList["pc-0-aug"].push_back("fluorine"); BasisList["pc-0-aug"].push_back("silicon"); BasisList["pc-0-aug"].push_back("phosphorus"); BasisList["pc-0-aug"].push_back("sulfur"); BasisList["pc-0-aug"].push_back("chlorine"); BasisList["pc-0"].push_back("hydrogen"); BasisList["pc-0"].push_back("carbon"); BasisList["pc-0"].push_back("nitrogen"); BasisList["pc-0"].push_back("oxygen"); BasisList["pc-0"].push_back("fluorine"); BasisList["pc-0"].push_back("silicon"); BasisList["pc-0"].push_back("phosphorus"); BasisList["pc-0"].push_back("sulfur"); BasisList["pc-0"].push_back("chlorine"); BasisList["pc-1-aug"].push_back("hydrogen"); BasisList["pc-1-aug"].push_back("carbon"); BasisList["pc-1-aug"].push_back("nitrogen"); BasisList["pc-1-aug"].push_back("oxygen"); BasisList["pc-1-aug"].push_back("fluorine"); BasisList["pc-1-aug"].push_back("silicon"); BasisList["pc-1-aug"].push_back("phosphorus"); BasisList["pc-1-aug"].push_back("sulfur"); BasisList["pc-1-aug"].push_back("chlorine"); BasisList["pc-1"].push_back("hydrogen"); BasisList["pc-1"].push_back("carbon"); BasisList["pc-1"].push_back("nitrogen"); BasisList["pc-1"].push_back("oxygen"); BasisList["pc-1"].push_back("fluorine"); BasisList["pc-1"].push_back("silicon"); BasisList["pc-1"].push_back("phosphorus"); BasisList["pc-1"].push_back("sulfur"); BasisList["pc-1"].push_back("chlorine"); BasisList["pc-2-aug"].push_back("hydrogen"); BasisList["pc-2-aug"].push_back("carbon"); BasisList["pc-2-aug"].push_back("nitrogen"); BasisList["pc-2-aug"].push_back("oxygen"); BasisList["pc-2-aug"].push_back("fluorine"); BasisList["pc-2-aug"].push_back("silicon"); BasisList["pc-2-aug"].push_back("phosphorus"); BasisList["pc-2-aug"].push_back("sulfur"); BasisList["pc-2-aug"].push_back("chlorine"); BasisList["pc-2"].push_back("hydrogen"); BasisList["pc-2"].push_back("carbon"); BasisList["pc-2"].push_back("nitrogen"); BasisList["pc-2"].push_back("oxygen"); BasisList["pc-2"].push_back("fluorine"); BasisList["pc-2"].push_back("silicon"); BasisList["pc-2"].push_back("phosphorus"); BasisList["pc-2"].push_back("sulfur"); BasisList["pc-2"].push_back("chlorine"); BasisList["pc-3-aug"].push_back("hydrogen"); BasisList["pc-3-aug"].push_back("carbon"); BasisList["pc-3-aug"].push_back("nitrogen"); BasisList["pc-3-aug"].push_back("oxygen"); BasisList["pc-3-aug"].push_back("fluorine"); BasisList["pc-3-aug"].push_back("silicon"); BasisList["pc-3-aug"].push_back("phosphorus"); BasisList["pc-3-aug"].push_back("sulfur"); BasisList["pc-3-aug"].push_back("chlorine"); BasisList["pc-3"].push_back("hydrogen"); BasisList["pc-3"].push_back("carbon"); BasisList["pc-3"].push_back("nitrogen"); BasisList["pc-3"].push_back("oxygen"); BasisList["pc-3"].push_back("fluorine"); BasisList["pc-3"].push_back("silicon"); BasisList["pc-3"].push_back("phosphorus"); BasisList["pc-3"].push_back("sulfur"); BasisList["pc-3"].push_back("chlorine"); BasisList["pc-4-aug"].push_back("hydrogen"); BasisList["pc-4-aug"].push_back("carbon"); BasisList["pc-4-aug"].push_back("nitrogen"); BasisList["pc-4-aug"].push_back("oxygen"); BasisList["pc-4-aug"].push_back("fluorine"); BasisList["pc-4-aug"].push_back("silicon"); BasisList["pc-4-aug"].push_back("phosphorus"); BasisList["pc-4-aug"].push_back("sulfur"); BasisList["pc-4-aug"].push_back("chlorine"); BasisList["pc-4"].push_back("hydrogen"); BasisList["pc-4"].push_back("carbon"); BasisList["pc-4"].push_back("nitrogen"); BasisList["pc-4"].push_back("oxygen"); BasisList["pc-4"].push_back("fluorine"); BasisList["pc-4"].push_back("silicon"); BasisList["pc-4"].push_back("phosphorus"); BasisList["pc-4"].push_back("sulfur"); BasisList["pc-4"].push_back("chlorine"); BasisList["STO-2G"].push_back("hydrogen"); BasisList["STO-2G"].push_back("helium"); BasisList["STO-2G"].push_back("lithium"); BasisList["STO-2G"].push_back("beryllium"); BasisList["STO-2G"].push_back("boron"); BasisList["STO-2G"].push_back("carbon"); BasisList["STO-2G"].push_back("nitrogen"); BasisList["STO-2G"].push_back("oxygen"); BasisList["STO-2G"].push_back("fluorine"); BasisList["STO-2G"].push_back("neon"); BasisList["STO-2G"].push_back("sodium"); BasisList["STO-2G"].push_back("magnesium"); BasisList["STO-2G"].push_back("aluminum"); BasisList["STO-2G"].push_back("silicon"); BasisList["STO-2G"].push_back("phosphorus"); BasisList["STO-2G"].push_back("sulfur"); BasisList["STO-2G"].push_back("chlorine"); BasisList["STO-2G"].push_back("argon"); BasisList["STO-2G"].push_back("potassium"); BasisList["STO-2G"].push_back("calcium"); BasisList["STO-3G"].push_back("hydrogen"); BasisList["STO-3G"].push_back("helium"); BasisList["STO-3G"].push_back("lithium"); BasisList["STO-3G"].push_back("beryllium"); BasisList["STO-3G"].push_back("boron"); BasisList["STO-3G"].push_back("carbon"); BasisList["STO-3G"].push_back("nitrogen"); BasisList["STO-3G"].push_back("oxygen"); BasisList["STO-3G"].push_back("fluorine"); BasisList["STO-3G"].push_back("neon"); BasisList["STO-3G"].push_back("sodium"); BasisList["STO-3G"].push_back("magnesium"); BasisList["STO-3G"].push_back("aluminum"); BasisList["STO-3G"].push_back("silicon"); BasisList["STO-3G"].push_back("phosphorus"); BasisList["STO-3G"].push_back("sulfur"); BasisList["STO-3G"].push_back("chlorine"); BasisList["STO-3G"].push_back("argon"); BasisList["STO-3G"].push_back("potassium"); BasisList["STO-3G"].push_back("calcium"); BasisList["STO-3G"].push_back("scandium"); BasisList["STO-3G"].push_back("titanium"); BasisList["STO-3G"].push_back("vanadium"); BasisList["STO-3G"].push_back("chromium"); BasisList["STO-3G"].push_back("manganese"); BasisList["STO-3G"].push_back("iron"); BasisList["STO-3G"].push_back("cobalt"); BasisList["STO-3G"].push_back("nickel"); BasisList["STO-3G"].push_back("copper"); BasisList["STO-3G"].push_back("zinc"); BasisList["STO-3G"].push_back("gallium"); BasisList["STO-3G"].push_back("germanium"); BasisList["STO-3G"].push_back("arsenic"); BasisList["STO-3G"].push_back("selenium"); BasisList["STO-3G"].push_back("bromine"); BasisList["STO-3G"].push_back("krypton"); BasisList["STO-3G*"].push_back("hydrogen"); BasisList["STO-3G*"].push_back("helium"); BasisList["STO-3G*"].push_back("lithium"); BasisList["STO-3G*"].push_back("beryllium"); BasisList["STO-3G*"].push_back("boron"); BasisList["STO-3G*"].push_back("carbon"); BasisList["STO-3G*"].push_back("nitrogen"); BasisList["STO-3G*"].push_back("oxygen"); BasisList["STO-3G*"].push_back("fluorine"); BasisList["STO-3G*"].push_back("neon"); BasisList["STO-3G*"].push_back("sodium"); BasisList["STO-3G*"].push_back("magnesium"); BasisList["STO-3G*"].push_back("aluminum"); BasisList["STO-3G*"].push_back("silicon"); BasisList["STO-3G*"].push_back("phosphorus"); BasisList["STO-3G*"].push_back("sulfur"); BasisList["STO-3G*"].push_back("chlorine"); BasisList["STO-3G*"].push_back("argon"); BasisList["STO-6G"].push_back("hydrogen"); BasisList["STO-6G"].push_back("helium"); BasisList["STO-6G"].push_back("lithium"); BasisList["STO-6G"].push_back("beryllium"); BasisList["STO-6G"].push_back("boron"); BasisList["STO-6G"].push_back("carbon"); BasisList["STO-6G"].push_back("nitrogen"); BasisList["STO-6G"].push_back("oxygen"); BasisList["STO-6G"].push_back("fluorine"); BasisList["STO-6G"].push_back("neon"); BasisList["STO-6G"].push_back("sodium"); BasisList["STO-6G"].push_back("magnesium"); BasisList["STO-6G"].push_back("aluminum"); BasisList["STO-6G"].push_back("silicon"); BasisList["STO-6G"].push_back("phosphorus"); BasisList["STO-6G"].push_back("sulfur"); BasisList["STO-6G"].push_back("chlorine"); BasisList["STO-6G"].push_back("argon"); BasisList["STO-6G"].push_back("potassium"); BasisList["STO-6G"].push_back("calcium"); BasisList["STO-6G"].push_back("scandium"); BasisList["STO-6G"].push_back("titanium"); BasisList["STO-6G"].push_back("vanadium"); BasisList["STO-6G"].push_back("chromium"); BasisList["STO-6G"].push_back("manganese"); BasisList["STO-6G"].push_back("iron"); BasisList["STO-6G"].push_back("cobalt"); BasisList["STO-6G"].push_back("nickel"); BasisList["STO-6G"].push_back("copper"); BasisList["STO-6G"].push_back("zinc"); BasisList["STO-6G"].push_back("gallium"); BasisList["STO-6G"].push_back("germanium"); BasisList["STO-6G"].push_back("arsenic"); BasisList["STO-6G"].push_back("selenium"); BasisList["STO-6G"].push_back("bromine"); BasisList["STO-6G"].push_back("krypton"); BasisList["TZ(Dunning)"].push_back("hydrogen"); BasisList["TZ(Dunning)"].push_back("lithium"); BasisList["TZ(Dunning)"].push_back("beryllium"); BasisList["TZ(Dunning)"].push_back("boron"); BasisList["TZ(Dunning)"].push_back("carbon"); BasisList["TZ(Dunning)"].push_back("nitrogen"); BasisList["TZ(Dunning)"].push_back("oxygen"); BasisList["TZ(Dunning)"].push_back("fluorine"); BasisList["TZ(Dunning)"].push_back("neon"); }