[molpro-user] A question about density-fitting in SAPT
cong.wang
cong.wang at helsinki.fi
Fri May 8 16:15:10 BST 2009
Dear Dr. Hesselmann,
Many thanks for your reply. If I do a DF-DFT-SAPT calculation for
He2, what is the correct input format? I feel molpro is quite
sensitive for the format. If the input like
*********************
r=5.6
geometry={nosym; he1; he2,he1,r}
basis=avqz
!wf records
ca=2101.2
cb=2102.2
!monomer A
dummy,he2
{ks,pbe;asymp,0.324; save,$ca}
sapt;monomerA
!monomer B
dummy,he1
{ks,pbe;asymp,0.324; start,atdens; save,$cb}
sapt;monomerB
!interaction contributions
sapt;intermol,ca=$ca,cb=$cb
******************************
how to combine with
***************
{sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
*******************************
The He2 is a testing case for some big system, therefore the
density-fitting is necessary for further calculation.
Best regards
Cong Wang
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND
2009/5/7 Andreas Hesselmann <andreas.hesselmann at chemie.uni-erlangen.de>:
> 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
> -------------------------------------------------
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
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