[molpro-user] nuclear energy molpro 2008
Jiří Hostaš
jiri.hostas at gmail.com
Thu Aug 13 10:35:34 BST 2009
Hi,
I am not sure if is this bug but I did same testing jobs with molpro
2006 and molpro 2008 for the same geometry and I got different nuclear
repulsion energies (quite big differencies, e.g. for halotan:
NUCLEAR REPULSION ENERGY: 666.49960223 and 666.49955185 in Hartree,
big difference for this small molecule: 0.031 kcal/mol).
Here is the input for both jobs:
***halotane
file,2,h2.wf,new;
punch,h2.pun;
basis=vdz;
geomtyp=xyz;
geometry={
8
C -0.177240 -0.367710 0.534330
H -0.208320 -0.348710 1.617990
Br 1.564170 0.253300 -0.001810
Cl -0.491650 -2.011580 -0.007290
C -1.262020 0.573190 0.010860
F -1.056710 1.806910 0.478230
F -1.295580 0.621920 -1.315380
F -2.456640 0.166380 0.449330
}
hf
---
And outputs for both jobs are here:
---
Linux b19 2.6.27.2-client #1 SMP Wed Oct 22 11:47:50 CEST 2008 x86_64 GNU/Linux
Tue Aug 11 14:08:27 CEST 2009
/usr/local/programs/molpro/2006.1/arch/amd64-pgi61-acml-tcgmsg-lf/lib/molprop_2006_1_i8_x86_64_tcgmsg.exe,
len=105
-master, len=7
b19.uochb.cas.cz, len=16
42806, len=5
1, len=1
1, len=1
0, len=1
0, len=1
MPP nodes nproc
b19 1
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Primary working directories: /scratch/hostas/Molpro_16177
Secondary working directories: /scratch/hostas/Molpro_16177
CPU=Intel(R) Xeon(R) CPU E5430 @ 2.66GHz:Intel(R) Xeon(R)
CPU E5430 @ 2.66GHz:Intel(R) Xeon(R) CPU E5430 @
2.66GHz:Intel(R) Xeon(R) CPU E5430 @ 2.66GHz:Intel(R)
Xeon(R) CPU E5430 @ 2.66GHz 2659.986:2659.9
MPP tuning parameters: Latency= 0 Microseconds, Broadcast
speed= 0 MB/sec
default implementation of scratch files=df
***,
file,2,h2.wf,new;
punch,h2.pun;
basis=vdz;
geomtyp=xyz;
geometry={
8
C -0.177240 -0.367710 0.534330
H -0.208320 -0.348710 1.617990
Br 1.564170 0.253300 -0.001810
Cl -0.491650 -2.011580 -0.007290
C -1.262020 0.573190 0.010860
F -1.056710 1.806910 0.478230
F -1.295580 0.621920 -1.315380
F -2.456640 0.166380 0.449330
}
hf
Variables initialized (517), CPU time= 0.00 sec
Commands initialized (293), CPU time= 0.01 sec, 434 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2006.1 linked 22 Feb 2007 10:26:54
**********************************************************************************************************************************
LABEL *
Linux-2.6.27.2-client/b19(x86_64) 64 bit mpp version (pgf6.1-1/acml)
DATE: 11-Aug-09 TIME: 14:08:28
**********************************************************************************************************************************
Patch level: 61
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 2 h2.wf assigned. Implementation=df
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 1 0.03 500
VAR
PROGRAMS * TOTAL FILE
CPU TIMES * 0.11 0.00
REAL TIME * 0.14 SEC
DISK USED * 0.03 MB
**********************************************************************************************************************************
PUNCHFILE H2.PUN OPENED
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
Library entry BR S cc-pVDZ selected for orbital group 3
Library entry BR P cc-pVDZ selected for orbital group 3
Library entry BR D cc-pVDZ selected for orbital group 3
Library entry CL S cc-pVDZ selected for orbital group 4
Library entry CL P cc-pVDZ selected for orbital group 4
Library entry CL D cc-pVDZ selected for orbital group 4
Library entry F S cc-pVDZ selected for orbital group 5
Library entry F P cc-pVDZ selected for orbital group 5
Library entry F D cc-pVDZ selected for orbital group 5
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -0.334935034 -0.694871143 1.009737287
2 C 6.00 -2.384871992 1.083172039 0.020522424
3 H 1.00 -0.393667718 -0.658966349 3.057557752
4 BR 35.00 2.955852700 0.478667593 -0.003420404
5 CL 17.00 -0.929083782 -3.801335004 -0.013776102
6 F 9.00 -1.996892349 3.414564786 0.903723660
7 F 9.00 -2.448291196 1.175258387 -2.485707771
8 F 9.00 -4.642376453 0.314412610 0.849110578
Bond lengths in Bohr (Angstrom)
1-2 2.888291041 1-3 2.048977144 1-4 3.637714335 1-5
3.324260837 2-4 5.374880382
(1.528417907) (1.084272089) (1.924995664)
(1.759123205) (2.844264414)
2-6 2.523086357 2-7 2.508723118 2-8 2.524653596 3-4
4.677936007 4-5 5.780247481
(1.335159897) (1.327559198) (1.335989244)
(2.475457307) (3.058775460)
Bond angles
1-2-4 39.38130669 1-2-6 109.86507600 1-2-7 112.50038119
1-2-8 109.55923430
4-3-4 47.91461964 1-4-2 30.24949616 1-4-3 24.70972550
1-4-5 32.17980445
1-5-4 35.64745290 2-1-3 108.12953663 2-1-4 110.36919716
2-1-5 110.05780770
2-4-3 46.60385517 2-4-5 54.22886880 3-1-4 107.37565486
3-1-5 108.60065784
3-4-5 48.68913370 4-1-5 112.17274266 4-2-6 87.28822154
4-2-7 91.42090900
4-2-8 148.83901681 6-2-7 108.64295290 6-2-8 107.69688300
7-2-8 108.44808562
NUCLEAR CHARGE: 92
NUMBER OF PRIMITIVE AOS: 267
NUMBER OF SYMMETRY AOS: 255
NUMBER OF CONTRACTIONS: 120 ( 120A )
NUMBER OF CORE ORBITALS: 24 ( 24A )
NUMBER OF VALENCE ORBITALS: 29 ( 29A )
NUCLEAR REPULSION ENERGY 666.49960223
Eigenvalues of metric
1 0.321E-02 0.758E-02 0.103E-01 0.146E-01 0.149E-01 0.166E-01
0.236E-01 0.332E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
100.663 MB (compressed) written to integral file ( 41.3%)
Node minimum: 100.663 MB, node maximum: 100.663 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26357430. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 7294319 RECORD LENGTH: 524288
Memory used in sort: 7.85 MW
SORT1 READ 30389395. AND WROTE 24375706. INTEGRALS IN 73
RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 1.30 SEC
SORT2 READ 24375706. AND WROTE 26357430. INTEGRALS IN 384
RECORDS. CPU TIME: 1.10 SEC, REAL TIME: 1.51 SEC
Node minimum: 26357430. Node maximum: 26357430. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 88.38 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 4 1.14 500 610 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT FILE
CPU TIMES * 9.86 9.72 0.00
REAL TIME * 11.22 SEC
DISK USED * 479.95 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 46+ 46-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.84E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 46
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -3406.37032082 3978.813992
-0.081421 0.045402 0.821810 0
2 0.000D+00 0.102D-01 -3406.47254609 3986.863625
0.494312 -0.255964 0.336583 1
3 0.213D-01 0.674D-02 -3406.53597687 3985.225483
0.210787 -0.118877 0.552535 2
4 0.782D-02 0.765D-03 -3406.53746805 3984.945508
0.243163 -0.126589 0.531257 3
5 0.124D-02 0.249D-03 -3406.53765479 3985.035060
0.240430 -0.127813 0.538015 4
6 0.498D-03 0.575D-04 -3406.53766586 3985.077085
0.243296 -0.128027 0.533350 5
7 0.115D-03 0.230D-04 -3406.53766739 3985.060938
0.243078 -0.127892 0.533640 6
8 0.451D-04 0.443D-05 -3406.53766749 3985.061926
0.243562 -0.128132 0.533480 7
9 0.124D-04 0.138D-05 -3406.53766749 3985.062248
0.243555 -0.128060 0.533370 7
10 0.395D-05 0.295D-06 -3406.53766749 3985.062038
0.243604 -0.128087 0.533376 0
G
Final occupancy: 46
!RHF STATE 1.1 ENERGY -3406.537667493915
Nuclear energy 666.49960223
One-electron energy -6065.56828853
Two-electron energy 1992.53101881
Virial quotient -1.00025469
!RHF STATE 1.1 DIPOLE MOMENT 0.24360355 -0.12808655 0.53337559
Dipole moment /Debye 0.61913791 -0.32554220 1.35561672
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 88.38 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 5 1.46 500 610 700
1000 2100
VAR BASINP GEOM
BASIS RHF
PROGRAMS * TOTAL HF INT FILE
CPU TIMES * 14.80 4.95 9.72 0.00
REAL TIME * 16.63 SEC
DISK USED * 481.63 MB
**********************************************************************************************************************************
HF-SCF
-3406.53766749
**********************************************************************************************************************************
Variable memory released
tmp = /home/hostas/pdir//usr/local/programs/molpro/2006.1/arch/amd64-pgi61-acml-tcgmsg-lf/lib/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
Creating: host=b19, user=hostas,
file=/usr/local/programs/molpro/2006.1/arch/amd64-pgi61-acml-tcgmsg-lf/lib/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=4280
14.82user 1.62system 0:17.82elapsed 92%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (12major+26606minor)pagefaults 0swaps
Linux b18 2.6.27.2-client #1 SMP Wed Oct 22 11:47:50 CEST 2008 x86_64 GNU/Linux
Tue Aug 11 14:08:56 CEST 2009
Primary working directories : /scratch/hostas/Molpro_14920
Secondary working directories : /scratch/hostas/Molpro_14920
Wavefunction directory : /home/hostas/zkouska_M08_simple/
Main file repository : /scratch/hostas/Molpro_14920/
cpu : Intel(R) Xeon(R) CPU E5430 @ 2.66GHz 2659.981 MHz
FC : /usr/local/programs/common/intel/compiler/11.0/081/bin/intel64/ifort
FCVERSION : 11.0
BLASLIB : -L/usr/local/programs/common/intel/mkl/10.1.1.019/lib/em64t
-lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lguide -op
id : uo
mxmblk=64; mxmbln=64; ncache=12288; mindgm=20; mindgv=120; mindgc=12;
mindgl=7; mindgr=8; noblas=0; nroll=2; minvec=7
default implementation of scratch files=df
***,
file,2,h2.wf,new;
punch,h2.pun;
basis=vdz;
geomtyp=xyz;
geometry={
8
C -0.177240 -0.367710 0.534330
H -0.208320 -0.348710 1.617990
Br 1.564170 0.253300 -0.001810
Cl -0.491650 -2.011580 -0.007290
C -1.262020 0.573190 0.010860
F -1.056710 1.806910 0.478230
F -1.295580 0.621920 -1.315380
F -2.456640 0.166380 0.449330
}
hf
Variables initialized (600), CPU time= 0.00 sec
Commands initialized (357), CPU time= 0.01 sec, 465 directives.
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2008.1 linked 28 Jul 2009 13:19:11
**********************************************************************************************************************************
LABEL *
Linux-2.6.27.2-client/b18(x86_64) 64 bit version
DATE: 11-Aug-09 TIME: 14:08:56
**********************************************************************************************************************************
Patch level: 42
**********************************************************************************************************************************
Variable memory set to 8388608 words, buffer space 230000 words
Permanent file 2 h2.wf assigned. Implementation=df
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 1 0.03 500
VAR
PROGRAMS * TOTAL FILE
CPU TIMES * 0.06 0.00
REAL TIME * 0.23 SEC
DISK USED * 0.03 MB
**********************************************************************************************************************************
PUNCHFILE H2.PUN OPENED
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVDZ selected for orbital group 1
Library entry C P cc-pVDZ selected for orbital group 1
Library entry C D cc-pVDZ selected for orbital group 1
Library entry H S cc-pVDZ selected for orbital group 2
Library entry H P cc-pVDZ selected for orbital group 2
Library entry BR S cc-pVDZ selected for orbital group 3
Library entry BR P cc-pVDZ selected for orbital group 3
Library entry BR D cc-pVDZ selected for orbital group 3
Library entry CL S cc-pVDZ selected for orbital group 4
Library entry CL P cc-pVDZ selected for orbital group 4
Library entry CL D cc-pVDZ selected for orbital group 4
Library entry F S cc-pVDZ selected for orbital group 6
Library entry F P cc-pVDZ selected for orbital group 6
Library entry F D cc-pVDZ selected for orbital group 6
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -0.334935060 -0.694871196 1.009737364
2 H 1.00 -0.393667748 -0.658966399 3.057557983
3 BR 35.00 2.955852923 0.478667629 -0.003420404
4 CL 17.00 -0.929083853 -3.801335291 -0.013776103
5 C 6.00 -2.384872172 1.083172121 0.020522426
6 F 9.00 -1.996892500 3.414565044 0.903723728
7 F 9.00 -2.448291381 1.175258476 -2.485707959
8 F 9.00 -4.642376803 0.314412634 0.849110643
Bond lengths in Bohr (Angstrom)
1-2 2.048977299 1-3 3.637714610 1-4 3.324261088 1-5
2.888291259 2-3 4.677936361
(1.084272089) (1.924995664) (1.759123205)
(1.528417907) (2.475457307)
3-4 5.780247918 3-5 5.374880788 5-6 2.523086548 5-7
2.508723307 5-8 2.524653787
(3.058775460) (2.844264414) (1.335159897)
(1.327559198) (1.335989244)
Bond angles
1-2-3 47.91461964 1-3-2 24.70972550 1-3-4 32.17980445
1-3-5 30.24949616
1-4-3 35.64745290 1-5-3 39.38130669 1-5-6 109.86507600
1-5-7 112.50038119
1-5-8 109.55923430 2-1-3 107.37565486 2-1-4 108.60065784
2-1-5 108.12953663
2-3-4 48.68913370 2-3-5 46.60385517 3-1-4 112.17274266
3-1-5 110.36919716
3-5-6 87.28822154 3-5-7 91.42090900 3-5-8 148.83901681
4-1-5 110.05780770
4-3-5 54.22886880 6-5-7 108.64295290 6-5-8 107.69688300
7-5-8 108.44808562
NUCLEAR CHARGE: 92
NUMBER OF PRIMITIVE AOS: 267
NUMBER OF SYMMETRY AOS: 255
NUMBER OF CONTRACTIONS: 120 ( 120A )
NUMBER OF CORE ORBITALS: 24 ( 24A )
NUMBER OF VALENCE ORBITALS: 29 ( 29A )
NUCLEAR REPULSION ENERGY 666.49955185
Eigenvalues of metric
1 0.321E-02 0.758E-02 0.103E-01 0.146E-01 0.149E-01 0.166E-01
0.236E-01 0.332E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
100.139 MB (compressed) written to integral file ( 41.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26357430. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 7682213 RECORD LENGTH: 524288
Memory used in sort: 8.24 MW
SORT1 READ 30272181. AND WROTE 24375707. INTEGRALS IN 73
RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.31 SEC
SORT2 READ 24375707. AND WROTE 26357430. INTEGRALS IN 382
RECORDS. CPU TIME: 1.11 SEC, REAL TIME: 1.57 SEC
FILE SIZES: FILE 1: 102.9 MBYTE, FILE 4: 306.2 MBYTE, TOTAL:
409.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 88.68 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1300 1700
T V H0
H01 AOSYM SMH MOLCAS ERIS OPER
2 4 1.25 500 610 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT FILE
CPU TIMES * 7.77 7.71 0.00
REAL TIME * 10.28 SEC
DISK USED * 410.73 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 46+ 46-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.84E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 46
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -3406.37032075 3978.813893
-0.081421 0.045402 0.821810 0
2 0.000D+00 0.102D-01 -3406.47254604 3986.863524
0.494313 -0.255964 0.336583 1
3 0.213D-01 0.674D-02 -3406.53597686 3985.225383
0.210787 -0.118877 0.552535 2
4 0.782D-02 0.765D-03 -3406.53746804 3984.945408
0.243163 -0.126589 0.531258 3
5 0.124D-02 0.249D-03 -3406.53765478 3985.034960
0.240430 -0.127813 0.538015 4
6 0.498D-03 0.575D-04 -3406.53766585 3985.076985
0.243296 -0.128027 0.533350 5
7 0.115D-03 0.230D-04 -3406.53766738 3985.060838
0.243078 -0.127892 0.533640 6
8 0.451D-04 0.443D-05 -3406.53766747 3985.061826
0.243562 -0.128132 0.533480 7
9 0.124D-04 0.138D-05 -3406.53766748 3985.062148
0.243555 -0.128060 0.533370 7
10 0.395D-05 0.295D-06 -3406.53766748 3985.061938
0.243604 -0.128087 0.533376 0
Final occupancy: 46
!RHF STATE 1.1 Energy -3406.537667483082
Nuclear energy 666.49955185
One-electron energy -6065.56818808
Two-electron energy 1992.53096875
Virial quotient -1.00025469
!RHF STATE 1.1 Dipole moment 0.24360370 -0.12808661 0.53337566
Dipole moment /Debye 0.61913830 -0.32554236 1.35561692
Orbital energies:
1.1 2.1 3.1 4.1 5.1
6.1 7.1 8.1 9.1 10.1
-490.102370 -104.865972 -65.238647 -58.595675 -58.594063
-58.594045 -26.363068 -26.362179 -26.362040 -11.537769
11.1 12.1 13.1 14.1 15.1
16.1 17.1 18.1 19.1 20.1
-11.396073 -10.593517 -9.887330 -8.061118 -8.057327
-8.057213 -7.501042 -7.491173 -7.491013 -3.238256
21.1 22.1 23.1 24.1 25.1
26.1 27.1 28.1 29.1 30.1
-3.233401 -3.233262 -3.221659 -3.221639 -1.759314
-1.661548 -1.659862 -1.212784 -1.076622 -1.016689
31.1 32.1 33.1 34.1 35.1
36.1 37.1 38.1 39.1 40.1
-0.915298 -0.849331 -0.845184 -0.796658 -0.730625
-0.728347 -0.685024 -0.680873 -0.663574 -0.646686
41.1 42.1 43.1 44.1 45.1
46.1 47.1 48.1
-0.607171 -0.581852 -0.483716 -0.477583 -0.440113
-0.434419 0.112005 0.169998
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
13.07user 1.86system 0:16.55elapsed 90%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (146major+23398minor)pagefaults 0swaps
1 19 88.68 500 610 700
900 950 970 1000 129 960 1100
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200
1210 1080 1600 1650 1300 1700
T V H0
H01 AOSYM SMH MOLCAS ERIS OPER
2 5 1.57 500 610 700
1000 2100
VAR BASINP GEOM
BASIS RHF
PROGRAMS * TOTAL HF INT FILE
CPU TIMES * 13.04 5.27 7.71 0.00
REAL TIME * 16.39 SEC
DISK USED * 410.73 MB
**********************************************************************************************************************************
HF-SCF
-3406.53766748
**********************************************************************************************************************************
Thanks you for your reply in advance.
Jiri Hostas
More information about the Molpro-user
mailing list