[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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