[molpro-user] Error in AUGI

[Thierry Leininger]

Dear All


I encountered following error in the multi part of molpro 2006.1 patch level 23

? Error
? MXDEL
? The problem occurs in AUGI


Below is an extract of my output file.

Thanks for all.

Thierry

1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.

-J. Werner (1984) S.T. Elbert (1988)



Number of closed-shell orbitals: 13 ( 9 4 )

Number of active orbitals: 5 ( 4 1 )

Number of external orbitals: 52 ( 36 16 )

State symmetry 1

Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1

Number of states: 1

Number of CSFs: 6 (6 determinants, 10 intermediate states)

Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state 1.1)

Wavefunction dump at record 2142.2

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

length)

Number of orbital rotations: 588 ( 40 Core/Active 388 Core/Virtual

0 Active/Active 160 Active/Virtual)

Total number of variables: 594



ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0

) GRAD(ORB) GRAD(CI) STEP TIME

1 40 7 0 -455.02356981 -455.02395603 -.00038621 .0437360

1 .00090828 .00000000 .27D-01 1.14

2 90 8 0 -455.02395366 -455.02396970 -.00001604 .0058751

2 .00000437 .00000000 .47D-02 2.41

3 200 8 0 -455.02397307 -455.02398379 -.00001071 .0003736

7 .00000128 .00000000 .16D-01 4.24

4 201 8 0 -455.02398705 -455.02399758 -.00001053 .0008217

6 .00000178 .00000000 .78D-02 6.11

? Error

? MXDEL

? The problem occurs in AUGI

GA ERROR fehler on processor 0
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