[molpro-user] A question about density-fitting in SAPT

cwang at mappi.helsinki.fi cwang at mappi.helsinki.fi
Wed May 6 19:04:16 BST 2009


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
>>
>> **********************************************************************************************************************************
>>
>>
>>
>>
>>




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