[molpro-user] A question about density-fitting in SAPT
Andreas Hesselmann
andreas.hesselmann at chemie.uni-erlangen.de
Thu May 7 13:55:21 BST 2009
Dear Cong,
the problem with your input is that you try to
do a df-dft-sapt calculation with Hartree-Fock
monomer orbitals. This is not supported
(at the moment), but you have several options
to fix this:
1) still do hf/df-dft-sapt by calculating
the integration grid in advance:
insert
{grid}
in your input (see also the testjobs
by the way). Note, however, that then
your results will not be meaningful
because you combine the nonlocal-exchange
potential (hf) with a local xc-kernel
(alda).
2) do a (non-hybrid)dft/df-dft-sapt calculation,
i.e. instead of calculating the monomer orbitals
with Hartree-Fock, calculate them with some
'proper' DFT-functional (see manual for more
information about this method).
3) The dimer you intend to investigate is very small,
so you don't need to use density-fitting at all,
in fact the conventional sapt could in this case
be even faster. Then you can do full hf-sapt calcs,
see testjob 'near_hfsapt' for an example input.
Wishes,
Andreas
On Wednesday 06 May 2009 20:04, cwang at mappi.helsinki.fi wrote:
> Dear Dr. Hill.
>
> Hi,
>
> Many thanks for your suggestion, now it seems work, but, the outout ends
> at
>
> " ? Error
> ? Record not found
> ? The problem occurs in readm
>
> ERROR EXIT
> CURRENT STACK: GRID_COMPUTE MAIN
> "
>
> What is the reason for that and how to fix this problem?
>
> Here is the whole output file
> Thank you very much
> Best regards
> Cong Wang
>
> *********************
> CPU=Opteron 2400.358:2400.358:2400.358:2400.358 MHz
> mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 11 mindgv= 33
> mindgc= 4 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
> default implementation of scratch files=df
>
> ***,
> r=5.6
> geometry={nosym; he1; he2,he1,r}
> basis={
> default,avdz
> set,jkfit
> s, He, 66.205029000,13.171713600,3.1622361000,0.81536220000
> c,1.1, 0.53033986000E-01
> c,2.2, 0.39465220220
> c,3.3, 0.91729877120
> p, He, 9.6128819820,3.2042939700,1.1643102000
> d, He, 7.6739799000,0.98779470000
>
> set,mp2fit
> default,avdz/mp2fit
> }
>
>
> !wf records
> ca=2101.2
> cb=2102.2
>
>
>
> !monomer A
> dummy,he2
> {hf; save,$ca}
> sapt;monomerA
>
>
> !monomer B
> dummy,he1
> {hf; start,atdens; save,$cb}
> sapt;monomerB
>
>
> !interaction contributions
> {sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
>
>
>
> Variables initialized (517), CPU time= 0.01 sec
> Commands initialized (293), CPU time= 0.02 sec, 437 directives.
> Default parameters read. Elapsed time= 0.07 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University College Cardiff
> Consultants Limited, 2004
>
> Version 2006.1 linked 10 Mar 2008
> 13:07:39
>
>
>
> ***************************************************************************
>******************************************************* LABEL *
> Linux-2.6.9-42.7sp.XCsmp/c553(x86_64) 64 bit version (path/acml)
> DATE: 6-May-09 TIME: 20:42:36
>
> ***************************************************************************
>*******************************************************
>
> Patch level: 151
>
> ***************************************************************************
>******************************************************* SETTING R
> = 5.60000000
>
> Variable memory set to 7272727 words, buffer space 230000 words
>
> SETTING BASIS = AVDZ
> SETTING CA = 2101.20000000
> SETTING CB = 2102.20000000
>
> Dummy atoms: HE2
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry HE S aug-cc-pVDZ selected for orbital group 1
> Library entry HE P aug-cc-pVDZ selected for orbital group 1
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
> gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
> Orientation using atomic masses
> Molecule type: Linear
> Rotational constants: 28.7558807 28.7558807 0.0000000 GHz
>
> Point group C1
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 HE1 2.00 0.000000000 0.000000000 -2.800000000
> 2 HE2 0.00 0.000000000 0.000000000 2.800000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 5.600000000
> (2.963392594)
>
> NUCLEAR CHARGE: 2
> NUMBER OF PRIMITIVE AOS: 22
> NUMBER OF SYMMETRY AOS: 22
> NUMBER OF CONTRACTIONS: 18 ( 18A )
> NUMBER OF CORE ORBITALS: 0 ( 0A )
> NUMBER OF VALENCE ORBITALS: 1 ( 1A )
>
>
> NUCLEAR REPULSION ENERGY 0.00000000
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3 1 2 3 1 1 1 1 2 3 1 2
> 3 1
>
> Eigenvalues of metric
>
> 1 0.722E-01 0.778E-01 0.311E+00 0.507E+00 0.523E+00
> 0.523E+00 0.532E+00 0.542E+00
>
>
> Contracted 2-electron integrals neglected if value below 1.0E-11
>
> Basis set: JKFIT
> Basis size: 46
> Attributes:
> Sphericals: T
> Library entry HE S aug-cc-pVDZ-MP2F selected for MP2FIT group 1
> Library entry HE P aug-cc-pVDZ-MP2F selected for MP2FIT group 1
> Basis set: MP2FIT
> Basis size: 26
> Attributes:
> Sphericals: T
>
>
> ***************************************************************************
>*******************************************************
>
> AO integral compression algorithm 1 Integral accuracy 1.0E-11
>
> 0.262 MB (compressed) written to integral file ( 42.1%)
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 14706. BUFFER
> LENGTH: 32768
> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 14706 RECORD
> LENGTH: 524288
>
> Memory used in sort: 0.57 MW
>
> SORT1 READ 26487. AND WROTE 4241. INTEGRALS IN 1
> RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.05 SEC
> SORT2 READ 4241. AND WROTE 14706. INTEGRALS IN 1
> RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
>
> FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL:
> 6.3 MBYTE
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 0.21 0.06
> REAL TIME * 20.42 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 1+ 1-
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-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: 1
>
> Molecular orbital dump at record 2101.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000E+00 0.000E+00 -2.85568404 2.045930
> 0.000000 0.000000 -0.000208 0
> 2 0.000E+00 0.552E-03 -2.85571088 2.043679
> 0.000000 0.000000 -0.000305 1
> 3 0.809E-03 0.124E-03 -2.85571232 2.043002
> 0.000000 0.000000 -0.000340 2
> 4 0.237E-03 0.768E-06 -2.85571233 2.043002
> 0.000000 0.000000 -0.000342 3
> 5 0.904E-06 0.520E-07 -2.85571233 2.043002
> 0.000000 0.000000 -0.000342 0
>
> Final occupancy: 1
>
> !RHF STATE 1.1 ENERGY -2.855712325032
> Nuclear energy 0.00000000
> One-electron energy -3.87721318
> Two-electron energy 1.02150086
> Virial quotient -1.00362394
> !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000
> -0.00034186
> Dipole moment /Debye 0.00000000 0.00000000
> -0.00086887
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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 3 0.26 700 1000 2101
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL HF INT
> CPU TIMES * 0.22 0.01 0.06
> REAL TIME * 22.52 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> PROGRAM * SAPT
> Fix monomer properties
>
> Geometry for monomer A:
> 1
> HE 2.00 0.00000000 0.00000000 -2.80000000
> Nuclear attraction integrals written to record: 1001.3
> Occupied orbitals of monomer A: 1
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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 3 0.26 700 1000 2101
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL SAPT HF INT
> CPU TIMES * 0.22 0.00 0.01 0.06
> REAL TIME * 22.66 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> Dummy atoms: HE1
>
>
> Recomputing one-electron integrals since nuclear charges changed
>
> 1PROGRAM * SEWARD (Integral evaluation for generally contracted
> gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
> Orientation using atomic masses
> Molecule type: Linear
> Rotational constants: 28.7558807 28.7558807 0.0000000 GHz
>
> Point group C1
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 HE1 0.00 0.000000000 0.000000000 -2.800000000
> 2 HE2 2.00 0.000000000 0.000000000 2.800000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 5.600000000
> (2.963392594)
>
> NUCLEAR CHARGE: 2
> NUMBER OF PRIMITIVE AOS: 22
> NUMBER OF SYMMETRY AOS: 22
> NUMBER OF CONTRACTIONS: 18 ( 18A )
> NUMBER OF CORE ORBITALS: 0 ( 0A )
> NUMBER OF VALENCE ORBITALS: 1 ( 1A )
>
> MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS
>
>
> NUCLEAR REPULSION ENERGY 0.00000000
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3 1 2 3 1 1 1 1 2 3 1 2
> 3 1
>
> Eigenvalues of metric
>
> 1 0.722E-01 0.778E-01 0.311E+00 0.507E+00 0.523E+00
> 0.523E+00 0.532E+00 0.542E+00
>
>
> Contracted 2-electron integrals neglected if value below 1.0E-11
> Basis set: JKFIT
> Basis size: 46
> Attributes:
> Sphericals: T
> Library entry HE S aug-cc-pVDZ-MP2F selected for MP2FIT group 1
> Library entry HE P aug-cc-pVDZ-MP2F selected for MP2FIT group 1
> Basis set: MP2FIT
> Basis size: 26
> Attributes:
> Sphericals: T
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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 3 0.26 700 1000 2101
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL INT SAPT HF INT
> CPU TIMES * 0.26 0.04 0.00 0.01 0.06
> REAL TIME * 22.76 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 1+ 1-
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-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: 1
>
> Molecular orbital dump at record 2102.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000E+00 0.000E+00 -2.85568404 2.045930
> 0.000000 0.000000 0.000208 0
> 2 0.000E+00 0.552E-03 -2.85571088 2.043679
> 0.000000 0.000000 0.000305 1
> 3 0.809E-03 0.124E-03 -2.85571232 2.043002
> 0.000000 0.000000 0.000340 2
> 4 0.237E-03 0.768E-06 -2.85571233 2.043002
> 0.000000 0.000000 0.000342 3
> 5 0.904E-06 0.520E-07 -2.85571233 2.043002
> 0.000000 0.000000 0.000342 0
>
> Final occupancy: 1
>
> !RHF STATE 1.1 ENERGY -2.855712325032
> Nuclear energy 0.00000000
> One-electron energy -3.87721318
> Two-electron energy 1.02150086
> Virial quotient -1.00362394
> !RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000
> 0.00034186
> Dipole moment /Debye 0.00000000 0.00000000
> 0.00086887
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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 0.31 700 1000 2101 2102
> GEOM BASIS RHF RHF
>
> PROGRAMS * TOTAL HF INT SAPT HF
> INT CPU TIMES * 0.27 0.01 0.04 0.00 0.01
> 0.06 REAL TIME * 22.78 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> PROGRAM * SAPT
> Fix monomer properties
>
> Geometry for monomer B:
> 1
> HE 2.00 0.00000000 0.00000000 2.80000000
> Nuclear attraction integrals written to record: 1002.3
> Occupied orbitals of monomer B: 1
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 19 1.80 500 610 700
> 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 0.31 700 1000 2101 2102
> GEOM BASIS RHF RHF
>
> PROGRAMS * TOTAL SAPT HF INT SAPT
> HF INT
> CPU TIMES * 0.27 0.00 0.01 0.04 0.00
> 0.01 0.06
> REAL TIME * 22.78 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
>
> PROGRAM * SAPT Authors: A. Hesselmann, G. Jansen, 2003
>
> (Calculation of intermolecular interaction energy contributions
> for single-determinant wave-functions)
>
> Monomer A wave function in record 2101.2
> Monomer A electrostatic potential in record 1001.3
> Monomer B wave function in record 2102.2
> Monomer B electrostatic potential in record 1002.3
> Overlap matrix in record 1000.3
>
> Factor for nonlocal exchange: 1.000000
> Print factor: 0
> Density fitting level: 3
> Level of calculation: 3
>
> CPKS solver: 1
> CPKS convergence threshold: 0.10000000E-05
> CPKS maximumb number of iterations: 50
>
> Occupied space for monomer A: 1
> Virtual space for monomer A: 17
>
> Occupied space for monomer B: 1
> Virtual space for monomer B: 17
>
> Memory available: 7272627 words
> Approximate memory needed for E2disp: 11276 words
> Approximate memory needed for E2exch-disp: 11403 words
>
>
> Transform atomic integrals
> ==========================
> J/K matrices for monomer A
> J/K matrices for monomer B
> W matrix for monomer A
> W matrix for monomer B
>
> CPU time for integrals: 0.11 sec
>
>
> Response calculations
> ---------------------
> Calculate response for monomer A
> ITER DIFF Induction Time
> 1 0.000282 0.000000 0.00
> 2 0.000060 0.000000 0.07
> 3 0.000013 0.000000 0.00
> 4 0.000001 0.000000 0.01
> 5 0.000000 0.000000 0.01
> Second order induction = -0.00000041
>
>
> CPU time for CPKS(A): 0.09 sec
>
> Norm: COULOMB
>
> Computing (ia|fxc|P) integrals...
> XC-Kernel density threshold for (ia|fxc|P): 0.10000000E-07
> XC-Kernel density threshold for (P|fxc|Q): 0.10000000E-05
>
>
> FILE 1 RECORD -1 OFFSET= 1. NOT FOUND
>
> Records on file 1
>
> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
> PREV PARENT MPP_STATE
> 1 500 VAR 4096. 88402. df 0
> 0 0 0
> 2 610 BASINP 92498. 8192. df 0
> 0 0 0
> 3 700 GEOM 100690. 23316. df 0
> 0 0 0
> 4 900 SYMINP 124006. 136. df 0
> 0 0 0
> 5 950 ZMAT 124142. 82. df 0
> 0 0 0
> 6 970 AOBASIS 124224. 147. df 0
> 0 0 0
> 7 1000 BASIS 124371. 688. df 0
> 0 0 0
> 8 1100 S 125059. 173. df 0
> 0 0 0
> 9 1400 T 125232. 173. df 0
> 0 0 0
> 10 1410 V 125405. 173. df 0
> 0 0 0
> 11 1200 H0 125578. 173. df 0
> 0 0 0
> 12 1210 H01 125751. 173. df 0
> 0 0 0
> 13 1080 AOSYM 125924. 26. df 0
> 0 0 0
> 14 1600 SMH 125950. 171. df 0
> 0 0 0
> 15 129 P2S 126121. 48. df 0
> 0 0 0
> 16 960 ABASIS 126169. 463. df 0
> 0 0 0
> 17 1650 MOLCAS 126632. 93950. df 0
> 0 0 0
> 18 1300 ERIS 220582. 4062. df 0
> 0 0 0
> 19 1700 OPER 224644. 553. df 0
> 0 0 0
> 20 2541 225197. 830. df 0
> 0 0 0
> 21 2542 226027. 830. df 0
> 0 0 0
>
> ? Error
> ? Record not found
> ? The problem occurs in readm
>
> ERROR EXIT
> CURRENT STACK: GRID_COMPUTE MAIN
>
>
>
> ***************************************************************************
>******************************************************* DATASETS * FILE
> NREC LENGTH (MB) RECORD NAMES
> 1 21 1.81 500 610 700
> 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 2541
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER
> 2542
>
> 2 4 0.31 700 1000 2101 2102
> GEOM BASIS RHF RHF
>
> 4 7 0.05 2401 2501 2402
> 2502 2601 2602 3301
> J(A) K(A) J(B)
> K(B) W(A) W(B) CPC(A)
>
> 5 1 0.04 2543
>
> 6 1 0.04 2542
>
> PROGRAMS * TOTAL FEHLER SAPT HF INT
> SAPT HF INT
> CPU TIMES * 0.48 0.21 0.00 0.01 0.04
> 0.00 0.01 0.06
> REAL TIME * 26.82 SEC
> DISK USED * 6.71 MB
>
> ***************************************************************************
>*******************************************************
>
> Quoting "Grant Hill" <jghill at wsu.edu>:
> > Cong,
> >
> > Try putting your explicit basis definition within the basis block, e.g.
> >
> > basis={
> > default,avdz
> >
> > set,jkfit
> > s, He, 66.205029000,13.171713600,3.1622361000,0.81536220000
> > c,1.1, 0.53033986000E-01
> > c,2.2, 0.39465220220
> > c,3.3, 0.91729877120
> > p, He, 9.6128819820,3.2042939700,1.1643102000
> > d, He, 7.6739799000,0.98779470000
> >
> > set,mp2fit
> > default,avdz/mp2fit
> > }
> >
> > HTH,
> >
> > Grant
> >
> > On 6 May 2009, at 08:03, cwang at mappi.helsinki.fi wrote:
> >> Glen,
> >>
> >> Hi,
> >>
> >> Many thanks for your reply, I try to add the comma before the
> >> angular momentum, still the same problem exists, here is the whole
> >> output file :(
> >> Sorry for trouble you
> >>
> >> Best regards
> >> Cong
> >>
> >> CPU=Opteron 2600.401:2600.401:2600.401:2600.401 MHz
> >> mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 11 mindgv= 33
> >> mindgc= 4 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
> >> default implementation of scratch files=df
> >>
> >> ***,
> >> r=5.6
> >> geometry={nosym; he1; he2,he1,r}
> >> basis={
> >> default,avdz
> >> set,jkfit
> >> default,TM/jkfit
> >> set,mp2fit
> >> default,avdz/mp2fit
> >> }
> >>
> >> TM={
> >> s, HE, 66.205029000,13.171713600,3.1622361000,0.81536220000
> >> c,1.1, 0.53033986000E-01
> >> c,2.2, 0.39465220220
> >> c,3.3, 0.91729877120
> >> c,4.4, 1.0000000000
> >> p, HE, 9.6128819820,3.2042939700,1.1643102000
> >> c,1.1, 1.0000000000
> >> c,2.2, 1.0000000000
> >> c,3.3, 1.0000000000
> >> d, HE, 7.6739799000,0.98779470000
> >> c,1.1, 1.0000000000
> >> c,2.2, 1.0000000000
> >> }
> >>
> >>
> >>
> >> !wf records
> >> ca=2101.2
> >> cb=2102.2
> >>
> >>
> >>
> >> !monomer A
> >> dummy,he2
> >> {hf; save,$ca}
> >> sapt;monomerA
> >>
> >>
> >> !monomer B
> >> dummy,he1
> >> {hf; start,atdens; save,$cb}
> >> sapt;monomerB
> >>
> >>
> >> !interaction contributions
> >> {sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
> >> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
> >>
> >>
> >>
> >> Variables initialized (517), CPU time= 0.01 sec
> >> Commands initialized (293), CPU time= 0.01 sec, 437 directives.
> >> Default parameters read. Elapsed time= 0.06 sec
> >> Checking input...
> >>
> >> Unknown command or directive S
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive P
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive D
> >>
> >> Unknown command or directive C
> >>
> >> Unknown command or directive C
> >>
> >> 12 input errors found
> >>
> >> ? Error
> >> ? Input errors!
> >> ? The problem occurs in check_input
> >>
> >> ERROR EXIT
> >> CURRENT STACK: MAIN
> >>
> >>
> >>
> >> ************************************************************************
> >>********************************************************** PROGRAMS *
> >> TOTAL
> >> CPU TIMES * 0.14
> >> REAL TIME * 0.20 SEC
> >> DISK USED * 0.00 MB
> >>
> >> ************************************************************************
> >>**********************************************************
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
--
--------------------------------------------------
Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone: +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
-------------------------------------------------
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