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
