[Aristotle Papakondylis]

Dear molpro users and administrators below is given the output of a failed mcscf calculation.

Does anybody has an explanation/solution to this problem?

Thanks

Aristotle

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_________________________________
Aristotle Papakondylis
Associate Professor
Physical Chemistry Laboratory
Department of Chemistry
National & Kapodistrian University of Athens
Panepistimiopolis Zografou
15771 Athens, Greece
Phone:(+30210)7274565
e-mail: papako...@chem.uoa.gr
_________________________________

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PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)
                                                                D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)

 Number of closed-shell orbitals:  18 (    5    2    2    0    5    2    2    0)
 Number of active  orbitals:       14 (    4    1    1    1    4    1    1    1)
 Number of external orbitals:     176 (   31   22   22   13   31   22   22   13)

 State symmetry 1

 Number of active electrons:  10    Spin symmetry=Singlet   Space symmetry=5
 Number of states:             3
 Number of CSFs:          125819

 State symmetry 2

 Number of active electrons:  10    Spin symmetry=Singlet   Space symmetry=8
 Number of states:             4
 Number of CSFs:          124938

 Maximum number of shells:             6
 Maximum number of spin couplings:    42

 Storage for configuration lists: 598497, coupling coefficients: 25887, address lists: 12743028

 Molecular orbitals read from record     3002.2  Type=MCSCF/NATURAL (state averaged)


 ? Error
 ? dpotrf failed.
 ? The problem occurs in orths1

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[tibo...@gmail.com]

Dear Aristotle,

DPOTRF computes the Cholesky factorization of a real symmetric positive definite matrix.

My best guess is that some matrix in the MCSCF procedure which should always be positive definite, does not satisfy that condition.

The first recommendation I can give is to check again your wavefunction, occupation, symmetry, etc. specifications and to check the output carefully for any mismatches between your expectations and the output (before the error).

If the input is sure to be correct, you could probably try looking for MCSCF options that influence orthogonalization.

Best regards,

Tibor Győri