strange CASSCF controlled exit

FRank Wagner wagner at cpfs.mpg.de
Thu Mar 4 16:29:37 GMT 2004


Dear Molpro users,
my CAS calculation produced the following controlled exit, for which I have no 
idea of how to circumvent (I can only circumvent the increased memory 
requirement freezing some closed shell orbitals but the error exit still 
occurs):

***************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, 
H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals: 38 ( 13  6 13  6 )
 Number of active  orbitals:       6 (  2  1  2  1 )
 Number of external orbitals:    304 ( 88 64 88 64 )

 State symmetry 1

 Number of electrons:  6    Spin symmetry=Singlet     Space symmetry=1
 Number of states:     1
 Number of CSFs:      52 (    104 determinants,    400 intermediate states)

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 
1.1)

 Wavefunction dump at record             2140.2

 Convergence thresholds   .10E-01 (gradient)   .10E-05 (energy)   .10E-02 
(step length)

 Number of orbital rotations     3600     (  64 Core/Active 3056 Core/Virtual   
0 Active/Active  480 Active/Virtual)

 Total number of variables   =   3704

 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     
GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

 Multipassing necessary in transformation. To avoid, increase memory by       
7484887 words

 ? Error
 ? 2-ext paging plus 3-ext ints not yet working (kintb)!
 ? The problem occurs in cckint

 ERROR EXIT
 CURRENT STACK:      MAIN
*************************************************************************

Is there anyone who knows what can be done in this case?

Thank you very much,
FRank Wagner





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