[molpro-user] Properties calculation bug

Alexander Mitrushchenkov sasha at theochem.uni-stuttgart.de
Tue Mar 20 15:04:07 GMT 2007

Dear Molpro users,

Please note that recently we found and fixed a bug (1348) related to 
properties calculation. When property was requested from inside CI;TRANS 
module and not precalculated by calling EXPEC or TRANS on previous HF or 
MULTI calculations, the results were wrong depending on the basis set. This 
only concerned the properties that have 'square' storage form, i.e. symmetry 
different from 1. Dipole moments were correct as they are always 
precalculated by the integral program. Spin-orbit was correct too. The patch 
fix1348 fixes the problem for all other properties. For 2006.1 the starting 
patchlevel for it is 70. We won't fix this bug for old release 2002.6. If you 
are using earlier versions of 2006.1, or 2002.6, you can avoid this bug by 
any of the following:

1. Use GEXPEC,OPNAME in the beginning of the input
2. Use SET,SEWPROP=0 somewhere before the transition properties calculations.

You can find more information related to bug 1348 at:


Best regards,


Dr. Alexander Mitrushchenkov

Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart

Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de

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