source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mbpt_mp2v1.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
RevLine 
[0b990d]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 14:02:23 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 CLSCF::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 1 2 1 ]
25 nbasis = 26
26
27 Molecular formula C2H4
28
29 MPQC options:
30 matrixkit = <ReplSCMatrixKit>
31 filename = mbpt_mp2v1
32 restart_file = mbpt_mp2v1.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_v1)
43 nproc = 1
44 Memory available per node: 16000000 Bytes
45 Total memory used per node: 118780 Bytes
46 Memory required for one pass: 118780 Bytes
47 Minimum memory required: 35580 Bytes
48 Batch size: 6
49 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
50 1 0 26 14 4 6 0 16 2 2
51
52 SCF::compute: energy accuracy = 1.0000000e-08
53
54 integral intermediate storage = 80610 bytes
55 integral cache = 15913774 bytes
56 nuclear repulsion energy = 26.3555332531
57
58 21556 integrals
59 iter 1 energy = -76.8243749043 delta = 1.79716e-01
60 22939 integrals
61 iter 2 energy = -77.3365579427 delta = 6.02281e-02
62 21920 integrals
63 iter 3 energy = -77.3520793275 delta = 1.29418e-02
64 23332 integrals
65 iter 4 energy = -77.3534382711 delta = 3.38740e-03
66 22096 integrals
67 iter 5 energy = -77.3535159962 delta = 1.09708e-03
68 23565 integrals
69 iter 6 energy = -77.3535183440 delta = 1.78527e-04
70 23797 integrals
71 iter 7 energy = -77.3535183577 delta = 9.39277e-06
72 21928 integrals
73 iter 8 energy = -77.3535183571 delta = 2.70518e-06
74 24144 integrals
75 iter 9 energy = -77.3535183581 delta = 3.21725e-07
76 24269 integrals
77 iter 10 energy = -77.3535183581 delta = 1.52249e-08
78
79 HOMO is 1 B1u = -0.270241
80 LUMO is 1 B3g = 0.056498
81
82 total scf energy = -77.3535183581
83 Number of shell quartets for which AO integrals would
84 have been computed without bounds checking: 11025
85 Number of shell quartets for which AO integrals
86 were computed: 10196
87 ROHF energy [au]: -77.353518358080
88 OPT1 energy [au]: -77.583796085179
89 OPT2 second order correction [au]: -0.230277727098
90 OPT2 energy [au]: -77.583796085179
91 ZAPT2 correlation energy [au]: -0.230277727098
92 ZAPT2 energy [au]: -77.583796085179
93
94 Value of the MolecularEnergy: -77.5837960852
95
96 MBPT2:
97 Function Parameters:
98 value_accuracy = 5.782629e-07 (1.000000e-06) (computed)
99 gradient_accuracy = 0.000000e+00 (1.000000e-06)
100 hessian_accuracy = 0.000000e+00 (1.000000e-04)
101
102 Molecule:
103 Molecular formula: C2H4
104 molecule<Molecule>: (
105 symmetry = d2h
106 unit = "angstrom"
107 { n atoms geometry }={
108 1 C [ -0.0000000000 1.0094000000 0.0000000000]
109 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
110 3 H [ 0.9174000000 1.6662000000 0.0000000000]
111 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
112 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
113 6 H [ -0.9174000000 1.6662000000 0.0000000000]
114 }
115 )
116 Atomic Masses:
117 12.00000 12.00000 1.00783 1.00783 1.00783
118 1.00783
119
120 GaussianBasisSet:
121 nbasis = 26
122 nshell = 14
123 nprim = 24
124 name = "3-21G"
125 Reference Wavefunction:
126 Function Parameters:
127 value_accuracy = 5.782629e-09 (1.000000e-08) (computed)
128 gradient_accuracy = 0.000000e+00 (1.000000e-06)
129 hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
131 Molecule:
132 Molecular formula: C2H4
133 molecule<Molecule>: (
134 symmetry = d2h
135 unit = "angstrom"
136 { n atoms geometry }={
137 1 C [ -0.0000000000 1.0094000000 0.0000000000]
138 2 C [ -0.0000000000 -1.0094000000 0.0000000000]
139 3 H [ 0.9174000000 1.6662000000 0.0000000000]
140 4 H [ -0.9174000000 -1.6662000000 0.0000000000]
141 5 H [ 0.9174000000 -1.6662000000 0.0000000000]
142 6 H [ -0.9174000000 1.6662000000 0.0000000000]
143 }
144 )
145 Atomic Masses:
146 12.00000 12.00000 1.00783 1.00783 1.00783
147 1.00783
148
149 GaussianBasisSet:
150 nbasis = 26
151 nshell = 14
152 nprim = 24
153 name = "3-21G"
154 SCF Parameters:
155 maxiter = 40
156 density_reset_frequency = 10
157 level_shift = 0.000000
158
159 CLSCF Parameters:
160 charge = 0
161 ndocc = 8
162 docc = [ 3 1 0 0 0 1 2 1 ]
163
164
165 CPU Wall
166mpqc: 0.51 0.50
167 calc: 0.38 0.38
168 4. quart. tr.: 0.00 0.00
169 bcast0 socc_sum: 0.00 0.00
170 RS loop: 0.14 0.14
171 2. quart. tr.: 0.00 0.01
172 3. quart. tr.: 0.02 0.01
173 PQ loop: 0.12 0.12
174 bzerofast trans_int1: 0.00 0.00
175 bzerofast trans_int2: 0.00 0.00
176 sum int: 0.00 0.00
177 collect: 0.00 0.00
178 compute ecorr: 0.00 0.00
179 vector: 0.22 0.21
180 density: 0.00 0.00
181 evals: 0.01 0.01
182 extrap: 0.01 0.02
183 fock: 0.17 0.17
184 accum: 0.00 0.00
185 ao_gmat: 0.05 0.05
186 start thread: 0.04 0.04
187 stop thread: 0.00 0.00
188 init pmax: 0.01 0.00
189 local data: 0.00 0.00
190 setup: 0.04 0.05
191 sum: 0.00 0.00
192 symm: 0.06 0.06
193 input: 0.13 0.12
194
195 End Time: Sat Apr 6 14:02:23 2002
196
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