source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_zapt2v2.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 6.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:02:35 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/3-21g.kv.
15
16 HSOSSCF::init: total charge = 0
17
18 Starting from core Hamiltonian guess
19
20 Using symmetric orthogonalization.
21 n(SO): 7 4 0 2 0 2 7 4
22 Maximum orthogonalization residual = 3.24125
23 Minimum orthogonalization residual = 0.0547209
24 docc = [ 3 1 0 0 0 0 2 1 ]
25 socc = [ 0 0 0 1 0 1 0 0 ]
26
27 Molecular formula C2H4
28
29 MPQC options:
30 matrixkit = <ReplSCMatrixKit>
31 filename = mbpt_zapt2v2
32 restart_file = mbpt_zapt2v2.ckpt
33 restart = no
34 checkpoint = yes
35 savestate = no
36 do_energy = yes
37 do_gradient = no
38 optimize = no
39 write_pdb = no
40 print_mole = yes
41 print_timings = yes
42 Just entered OPT2 program (opt2_v2)
43 Distribution of basis functions between nodes:
44 26
45 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
46 1 26 14 4 5 2 17 2 2
47 Memory available per node: 16000000 Bytes
48 Total memory used per node: 130676 Bytes
49 Memory required for one pass: 130676 Bytes
50 Minimum memory required: 35636 Bytes
51 Batch size: 7
52 npass = 1 rest = 0
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 nuclear repulsion energy = 26.3555332531
57
58 iter 1 energy = -76.8939307079 delta = 1.76549e-01
59 iter 2 energy = -77.4049323475 delta = 5.03208e-02
60 iter 3 energy = -77.4170628380 delta = 1.22849e-02
61 iter 4 energy = -77.4187845578 delta = 5.20928e-03
62 iter 5 energy = -77.4190161477 delta = 1.76724e-03
63 iter 6 energy = -77.4190429039 delta = 6.32269e-04
64 iter 7 energy = -77.4190450503 delta = 1.67963e-04
65 iter 8 energy = -77.4190452657 delta = 5.63239e-05
66 iter 9 energy = -77.4190452840 delta = 1.25150e-05
67 iter 10 energy = -77.4190452846 delta = 3.32511e-06
68 iter 11 energy = -77.4190452844 delta = 8.65068e-07
69 iter 12 energy = -77.4190452843 delta = 2.42893e-07
70 iter 13 energy = -77.4190452844 delta = 7.20205e-08
71 iter 14 energy = -77.4190452844 delta = 2.37810e-08
72
73 HOMO is 1 B3g = -0.052322
74 LUMO is 3 B2u = 0.166795
75
76 total scf energy = -77.4190452844
77 Number of shell quartets for which AO integrals would
78 have been computed without bounds checking: 22050
79 Number of shell quartets for which AO integrals
80 were computed: 18936
81 ROHF energy [au]: -77.419045284356
82 OPT1 energy [au]: -77.557907841977
83 OPT2 second order correction [au]: -0.133999969281
84 OPT2 energy [au]: -77.553045253637
85 ZAPT2 correlation energy [au]: -0.133029280854
86 ZAPT2 energy [au]: -77.552074565211
87
88 Value of the MolecularEnergy: -77.5520745652
89
90 MBPT2:
91 Function Parameters:
92 value_accuracy = 6.535177e-07 (1.000000e-06) (computed)
93 gradient_accuracy = 0.000000e+00 (1.000000e-06)
94 hessian_accuracy = 0.000000e+00 (1.000000e-04)
95
96 Molecule:
97 Molecular formula: C2H4
98 molecule<Molecule>: (
99 symmetry = d2h
100 unit = "angstrom"
101 { n atoms geometry }={
102 1 C [ -0.0000000000 1.0094000000 0.0000000000]
103 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
104 3 H [ 0.9174000000 1.6662000000 0.0000000000]
105 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
106 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
107 6 H [ -0.9174000000 1.6662000000 0.0000000000]
108 }
109 )
110 Atomic Masses:
111 12.00000 12.00000 1.00783 1.00783 1.00783
112 1.00783
113
114 GaussianBasisSet:
115 nbasis = 26
116 nshell = 14
117 nprim = 24
118 name = "3-21G"
119 Reference Wavefunction:
120 Function Parameters:
121 value_accuracy = 6.535177e-09 (1.000000e-08) (computed)
122 gradient_accuracy = 0.000000e+00 (1.000000e-06)
123 hessian_accuracy = 0.000000e+00 (1.000000e-04)
124
125 Molecule:
126 Molecular formula: C2H4
127 molecule<Molecule>: (
128 symmetry = d2h
129 unit = "angstrom"
130 { n atoms geometry }={
131 1 C [ -0.0000000000 1.0094000000 0.0000000000]
132 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
133 3 H [ 0.9174000000 1.6662000000 0.0000000000]
134 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
135 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
136 6 H [ -0.9174000000 1.6662000000 0.0000000000]
137 }
138 )
139 Atomic Masses:
140 12.00000 12.00000 1.00783 1.00783 1.00783
141 1.00783
142
143 GaussianBasisSet:
144 nbasis = 26
145 nshell = 14
146 nprim = 24
147 name = "3-21G"
148 SCF Parameters:
149 maxiter = 100
150 density_reset_frequency = 10
151 level_shift = 0.250000
152
153 HSOSSCF Parameters:
154 charge = 0
155 ndocc = 7
156 nsocc = 2
157 docc = [ 3 1 0 0 0 0 2 1 ]
158 socc = [ 0 0 0 1 0 1 0 0 ]
159
160
161 CPU Wall
162mpqc: 1.06 1.06
163 calc: 0.92 0.93
164 4. quart. tr.: 0.00 0.00
165 RS loop: 0.45 0.45
166 2. quart. tr.: 0.01 0.02
167 3. quart. tr.: 0.00 0.01
168 PQ loop: 0.43 0.42
169 1. quart. tr.: 0.06 0.06
170 erep: 0.34 0.29
171 bzerofast trans_int1: 0.00 0.00
172 bzerofast trans_int2: 0.00 0.00
173 compute ecorr: 0.00 0.00
174 global sum mo_int_do_so_vir: 0.00 0.00
175 global sum socc_sum: 0.00 0.00
176 global sum trans_int4: 0.00 0.00
177 vector: 0.46 0.46
178 density: 0.00 0.01
179 evals: 0.03 0.02
180 extrap: 0.01 0.04
181 fock: 0.37 0.38
182 start thread: 0.07 0.06
183 stop thread: 0.00 0.00
184 input: 0.13 0.12
185
186 End Time: Sat Apr 6 14:02:36 2002
187
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