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Merge pull request #1592 from ReactionMechanismGenerator/no_f12
Parse CCSD(T) energies (no F12) in Molpro
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Primary working directories : /scratch/alongd/a12145-4440 | ||
Secondary working directories : /scratch/alongd/a12145-4440 | ||
Wavefunction directory : /home/alongd/wfu/ | ||
Main file repository : /scratch/alongd/a12145-4440/ | ||
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SHA1 : 5e3d8ac6839c721e2824de82269b4736200146bd | ||
NAME : 2015.1.37 | ||
ARCHNAME : linux/x86_64 | ||
FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort | ||
BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group | ||
id : phalgunlolur | ||
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Nodes nprocs | ||
node02 8 | ||
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 | ||
default implementation of scratch files=sf | ||
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***,name | ||
memory,1500.0,m; | ||
geometry={angstrom; | ||
O -0.08386036 0.74450390 0.00000000 | ||
C -0.03491862 -0.49441450 0.00000000 | ||
H -0.12535571 -1.06178181 0.93898289 | ||
H -0.12535571 -1.06178181 -0.93898289 | ||
H 1.55887339 -0.90581579 0.00000000 | ||
} | ||
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basis=aug-cc-pvqz | ||
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int; | ||
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{hf; | ||
maxit,1000; | ||
wf,spin=1,charge=0;} | ||
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uccsd(t); | ||
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Variables initialized (889), CPU time= 0.01 sec | ||
Commands initialized (702), CPU time= 0.02 sec, 572 directives. | ||
Default parameters read. Elapsed time= 0.15 sec | ||
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Checking input... | ||
Passed | ||
1 | ||
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*** PROGRAM SYSTEM MOLPRO *** | ||
Copyright, TTI GmbH Stuttgart, 2015 | ||
Version 2015.1 linked Aug 10 2018 15:00:15 | ||
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********************************************************************************************************************************** | ||
LABEL * name | ||
64 bit mpp version DATE: 02-May-19 TIME: 06:30:24 | ||
********************************************************************************************************************************** | ||
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SHA1: 5e3d8ac6839c721e2824de82269b4736200146bd | ||
********************************************************************************************************************************** | ||
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Geometry recognized as XYZ | ||
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Variable memory set to 1500000000 words, buffer space 230000 words | ||
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SETTING BASIS = AUG-CC-PVQZ | ||
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Using spherical harmonics | ||
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Library entry O S aug-cc-pVQZ selected for orbital group 1 | ||
Library entry O P aug-cc-pVQZ selected for orbital group 1 | ||
Library entry O D aug-cc-pVQZ selected for orbital group 1 | ||
Library entry O F aug-cc-pVQZ selected for orbital group 1 | ||
Library entry O G aug-cc-pVQZ selected for orbital group 1 | ||
Library entry C S aug-cc-pVQZ selected for orbital group 2 | ||
Library entry C P aug-cc-pVQZ selected for orbital group 2 | ||
Library entry C D aug-cc-pVQZ selected for orbital group 2 | ||
Library entry C F aug-cc-pVQZ selected for orbital group 2 | ||
Library entry C G aug-cc-pVQZ selected for orbital group 2 | ||
Library entry H S aug-cc-pVQZ selected for orbital group 3 | ||
Library entry H P aug-cc-pVQZ selected for orbital group 3 | ||
Library entry H D aug-cc-pVQZ selected for orbital group 3 | ||
Library entry H F aug-cc-pVQZ selected for orbital group 3 | ||
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 | ||
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Geometry written to block 1 of record 700 | ||
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Point group Cs | ||
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ATOMIC COORDINATES | ||
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NR ATOM CHARGE X Y Z | ||
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1 O 8.00 -0.158473113 1.406908470 0.000000000 | ||
2 C 6.00 -0.065986628 -0.934307997 0.000000000 | ||
3 H 1.00 -0.236887960 -2.006476825 1.774420498 | ||
4 H 1.00 -0.236887960 -2.006476825 -1.774420498 | ||
5 H 1.00 2.945843770 -1.711743762 0.000000000 | ||
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Bond lengths in Bohr (Angstrom) | ||
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1-2 2.343042529 2-3 2.080221470 2-4 2.080221470 | ||
( 1.239884711) ( 1.100805796) ( 1.100805796) | ||
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Bond angles | ||
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1-2-3 120.78155471 1-2-4 120.78155471 3-2-4 117.07807333 | ||
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NUCLEAR CHARGE: 17 | ||
NUMBER OF PRIMITIVE AOS: 407 | ||
NUMBER OF SYMMETRY AOS: 330 | ||
NUMBER OF CONTRACTIONS: 298 ( 176A' + 122A" ) | ||
NUMBER OF CORE ORBITALS: 2 ( 2A' + 0A" ) | ||
NUMBER OF VALENCE ORBITALS: 11 ( 8A' + 3A" ) | ||
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NUCLEAR REPULSION ENERGY 34.98879244 | ||
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Eigenvalues of metric | ||
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1 0.186E-04 0.816E-04 0.110E-03 0.199E-03 0.222E-03 0.358E-03 0.458E-03 0.513E-03 | ||
2 0.208E-04 0.832E-04 0.315E-03 0.857E-03 0.917E-03 0.102E-02 0.104E-02 0.139E-02 | ||
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Contracted 2-electron integrals neglected if value below 1.0D-12 | ||
AO integral compression algorithm 1 Integral accuracy 1.0D-12 | ||
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2750.677 MB (compressed) written to integral file ( 56.9%) | ||
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Node minimum: 205.521 MB, node maximum: 478.675 MB | ||
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62470784. BUFFER LENGTH: 32768 | ||
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997304 RECORD LENGTH: 524288 | ||
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Memory used in sort: 16.55 MW | ||
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SORT1 READ 604167037. AND WROTE 61315405. INTEGRALS IN 177 RECORDS. CPU TIME: 18.71 SEC, REAL TIME: 19.95 SEC | ||
SORT2 READ 490771955. AND WROTE 500065116. INTEGRALS IN 13792 RECORDS. CPU TIME: 2.64 SEC, REAL TIME: 22.68 SEC | ||
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Node minimum: 62470784. Node maximum: 62522131. integrals | ||
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 | ||
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********************************************************************************************************************************** | ||
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES | ||
1 18 21.68 500 610 700 900 950 970 1000 129 960 1100 | ||
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S | ||
1400 1410 1200 1210 1080 1600 1650 1700 | ||
T V H0 H01 AOSYM SMH MOLCAS OPER | ||
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PROGRAMS * TOTAL INT | ||
CPU TIMES * 35.89 35.62 | ||
REAL TIME * 65.33 SEC | ||
DISK USED * 8.78 GB | ||
GA USED * 0.00 MB (max) 0.00 MB (current) | ||
********************************************************************************************************************************** | ||
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PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner | ||
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NUMBER OF ELECTRONS: 9+ 8- | ||
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) | ||
MAX. NUMBER OF ITERATIONS: 1000 | ||
INTERPOLATION TYPE: DIIS | ||
INTERPOLATION STEPS: 2 (START) 1 (STEP) | ||
LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) | ||
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Orbital guess generated from atomic densities. Full valence occupancy: 10 3 | ||
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Molecular orbital dump at record 2100.2 | ||
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Initial alpha occupancy: 7 2 | ||
Initial beta occupancy: 6 2 | ||
Wave function symmetry: 1 | ||
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ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. | ||
1 0.000D+00 0.000D+00 -114.29410445 154.393260 0.96126 -2.11509 0.00000 0 start | ||
2 0.000D+00 0.667D-02 -114.36878038 151.214137 0.41323 -1.19029 0.00000 1 diag,B | ||
3 0.426D-02 0.314D-02 -114.38016278 151.901534 0.34843 -1.23527 0.00000 2 diag,B | ||
4 0.133D-02 0.971D-03 -114.38616372 151.854012 0.21621 -1.15487 0.00000 3 diag,B | ||
5 0.869D-03 0.483D-03 -114.38903362 151.846216 0.14831 -1.14193 0.00000 4 diag,B | ||
6 0.623D-03 0.285D-03 -114.39058898 151.835579 0.12487 -1.15662 0.00000 5 diag,B | ||
7 0.370D-03 0.224D-03 -114.39213816 151.829909 0.10864 -1.17658 0.00000 6 fixocc | ||
8 0.424D-03 0.152D-03 -114.39278138 151.825158 0.10548 -1.19421 0.00000 7 diag,B | ||
9 0.347D-03 0.750D-04 -114.39286032 151.835256 0.10778 -1.20276 0.00000 8 diag,B | ||
10 0.130D-03 0.356D-04 -114.39287360 151.831657 0.10852 -1.20836 0.00000 9 orth | ||
11 0.756D-04 0.127D-04 -114.39287408 151.836494 0.10984 -1.21076 0.00000 9 diag,B | ||
12 0.305D-04 0.799D-05 -114.39287473 151.834574 0.10930 -1.21139 0.00000 9 diag,B | ||
13 0.167D-04 0.218D-05 -114.39287476 151.834943 0.10926 -1.21164 0.00000 9 diag,B | ||
14 0.785D-05 0.781D-06 -114.39287476 151.834910 0.10923 -1.21164 0.00000 0 orth | ||
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Final alpha occupancy: 7 2 | ||
Final beta occupancy: 6 2 | ||
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!RHF STATE 1.1 Energy -114.392874762461 | ||
Nuclear energy 34.98879244 | ||
One-electron energy -225.29912213 | ||
Two-electron energy 75.91745493 | ||
Virial quotient -1.00158195 | ||
!RHF STATE 1.1 Dipole moment 0.10922640 -1.21164314 0.00000000 | ||
Dipole moment /Debye 0.27760764 -3.07948798 0.00000000 | ||
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Orbital energies: | ||
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1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 | ||
-20.567075 -11.346626 -1.380616 -0.885492 -0.637961 -0.544400 -0.476396 0.022079 0.046074 | ||
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1.2 2.2 3.2 4.2 | ||
-0.688857 -0.442872 0.036979 0.111829 | ||
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HOMO 2.2 -0.442872 = -12.0512eV | ||
LUMO 8.1 0.022079 = 0.6008eV | ||
LUMO-HOMO 0.464951 = 12.6520eV | ||
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********************************************************************************************************************************** | ||
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES | ||
1 18 21.70 500 610 700 900 950 970 1000 129 960 1100 | ||
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S | ||
1400 1410 1200 1210 1080 1600 1650 1700 | ||
T V H0 H01 AOSYM SMH MOLCAS OPER | ||
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2 4 4.16 700 1000 520 2100 | ||
GEOM BASIS MCVARS RHF | ||
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PROGRAMS * TOTAL HF INT | ||
CPU TIMES * 53.54 17.64 35.62 | ||
REAL TIME * 86.15 SEC | ||
DISK USED * 9.04 GB | ||
SF USED * 0.18 MB | ||
GA USED * 0.00 MB (max) 0.00 MB (current) | ||
********************************************************************************************************************************** | ||
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PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 | ||
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 | ||
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CCSD(T) terms to be evaluated (factor= 1.000) | ||
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Number of core orbitals: 2 ( 2 0 ) | ||
Number of closed-shell orbitals: 6 ( 4 2 ) | ||
Number of active orbitals: 1 ( 1 0 ) | ||
Number of external orbitals: 289 ( 169 120 ) | ||
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Memory could be reduced to 170.09 Mwords without degradation in triples | ||
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Number of N-1 electron functions: 13 | ||
Number of N-2 electron functions: 78 | ||
Number of singly external CSFs: 2010 | ||
Number of doubly external CSFs: 2527890 | ||
Total number of CSFs: 2529900 | ||
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Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) | ||
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Integral transformation finished. Total CPU: 23.75 sec, npass= 1 Memory used: 36.77 MW | ||
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Starting RMP2 calculation | ||
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ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME | ||
1 1.12362295 -0.44379311 -114.83666788 -0.44379311 -0.00188391 0.75D-04 0.78D-03 1 1 25.99 | ||
2 1.12578788 -0.44585827 -114.83873303 -0.00206516 -0.00001423 0.31D-05 0.67D-05 2 2 27.06 | ||
3 1.12597093 -0.44594857 -114.83882333 -0.00009030 -0.00000016 0.97D-07 0.49D-07 3 3 28.17 | ||
4 1.12598091 -0.44595111 -114.83882588 -0.00000254 -0.00000000 0.21D-08 0.38D-09 4 4 29.12 | ||
5 1.12598141 -0.44595118 -114.83882594 -0.00000006 -0.00000000 0.81D-10 0.69D-11 5 5 30.36 | ||
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Norm of t1 vector: 0.05587229 S-energy: -0.00282109 T1 diagnostic: 0.00179166 | ||
Norm of t2 vector: 0.35051348 P-energy: -0.44313009 | ||
Alpha-Beta: -0.33883995 | ||
Alpha-Alpha: -0.05345496 | ||
Beta-Beta: -0.05083518 | ||
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Spin contamination <S**2-Sz**2-Sz> 0.00524230 | ||
Reference energy -114.392874762462 | ||
RHF-RMP2 correlation energy -0.445951177778 | ||
!RHF-RMP2 energy -114.838825940239 | ||
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Starting UCCSD calculation | ||
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ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME | ||
1 1.12232761 -0.43486335 -114.82773811 -0.43486335 -0.01361201 0.33D-02 0.25D-02 1 1 43.74 | ||
2 1.13748545 -0.44730954 -114.84018431 -0.01244619 -0.00187345 0.55D-03 0.57D-03 2 2 54.91 | ||
3 1.14846397 -0.45073841 -114.84361317 -0.00342886 -0.00049169 0.36D-03 0.98D-04 3 3 66.60 | ||
4 1.15888126 -0.45276564 -114.84564040 -0.00202723 -0.00019166 0.14D-03 0.40D-04 4 4 78.58 | ||
5 1.16799108 -0.45368087 -114.84655563 -0.00091523 -0.00006884 0.51D-04 0.15D-04 5 5 91.74 | ||
6 1.17696373 -0.45443548 -114.84731024 -0.00075461 -0.00001408 0.77D-05 0.39D-05 6 6 105.52 | ||
7 1.17977392 -0.45458668 -114.84746144 -0.00015120 -0.00000267 0.13D-05 0.76D-06 6 2 119.13 | ||
8 1.18053338 -0.45464365 -114.84751842 -0.00005698 -0.00000058 0.27D-06 0.16D-06 6 1 132.57 | ||
9 1.18074199 -0.45466121 -114.84753597 -0.00001755 -0.00000014 0.86D-07 0.32D-07 6 4 145.98 | ||
10 1.18082230 -0.45466702 -114.84754178 -0.00000581 -0.00000003 0.14D-07 0.74D-08 6 3 159.87 | ||
11 1.18083416 -0.45466597 -114.84754073 0.00000105 -0.00000001 0.31D-08 0.19D-08 6 5 174.79 | ||
12 1.18083209 -0.45466384 -114.84753860 0.00000213 -0.00000000 0.46D-09 0.58D-09 6 6 188.17 | ||
13 1.18082439 -0.45466279 -114.84753755 0.00000105 -0.00000000 0.25D-09 0.19D-09 6 2 200.11 | ||
14 1.18081540 -0.45466186 -114.84753662 0.00000093 -0.00000000 0.12D-09 0.62D-10 6 1 213.54 | ||
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Norm of t1 vector: 0.19518623 S-energy: -0.00524076 T1 diagnostic: 0.03153285 | ||
D1 diagnostic: 0.08851186 | ||
Norm of t2 vector: 0.37778001 P-energy: -0.44942109 | ||
Alpha-Beta: -0.35827401 | ||
Alpha-Alpha: -0.04688823 | ||
Beta-Beta: -0.04425885 | ||
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Singles amplitudes (print threshold = 0.500E-01): | ||
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I SYM. A A T(IA) [Beta-Beta] | ||
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4 1 1 0.12263663 | ||
4 1 6 -0.05094434 | ||
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Spin contamination <S**2-Sz**2-Sz> 0.01513789 | ||
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Memory could be reduced to 174.40 Mwords without degradation in triples | ||
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RESULTS | ||
======= | ||
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Reference energy -114.392874762462 | ||
UCCSD singles energy -0.005240764964 | ||
UCCSD pair energy -0.449421092051 | ||
UCCSD correlation energy -0.454661857016 | ||
Triples (T) contribution -0.020482748843 | ||
Total correlation energy -0.475144605858 | ||
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RHF-UCCSD energy -114.847536619477 | ||
RHF-UCCSD[T] energy -114.869233678808 | ||
RHF-UCCSD-T energy -114.867965340657 | ||
!RHF-UCCSD(T) energy -114.868019368320 | ||
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Program statistics: | ||
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Available memory in ccsd: 1499999438 | ||
Min. memory needed in ccsd: 8049813 | ||
Max. memory used in ccsd: 11022119 | ||
Max. memory used in cckext: 11623870 (14 integral passes) | ||
Max. memory used in cckint: 36766836 ( 1 integral passes) | ||
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********************************************************************************************************************************** | ||
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES | ||
1 18 21.70 500 610 700 900 950 970 1000 129 960 1100 | ||
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S | ||
1400 1410 1200 1210 1080 1600 1650 1700 | ||
T V H0 H01 AOSYM SMH MOLCAS OPER | ||
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2 4 4.16 700 1000 520 2100 | ||
GEOM BASIS MCVARS RHF | ||
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PROGRAMS * TOTAL UCCSD(T) HF INT | ||
CPU TIMES * 442.63 389.08 17.64 35.62 | ||
REAL TIME * 499.81 SEC | ||
DISK USED * 11.52 GB | ||
SF USED * 2.34 GB | ||
GA USED * 0.00 MB (max) 0.00 MB (current) | ||
********************************************************************************************************************************** | ||
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UCCSD(T)/aug-cc-pVQZ energy= -114.868019368320 | ||
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UCCSD(T) HF-SCF | ||
-114.86801937 -114.39287476 | ||
********************************************************************************************************************************** | ||
Molpro calculation terminated | ||
Variable memory released |
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