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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