Multi problems in MR-AQCC calculations

Joris Kuipers j.kuipers at
Mon Mar 15 12:08:54 GMT 2004

Dear Molpro-Users!

When running MR-AQCC calculations on  Pt4H2 system with Cs symmetry, the state-
averaged multi calculation (18 electrons, 12 orbitals) does not convergence when I'm 
not setting the number of core orbitals equal to the closed shell orbitals. Anybody 
knows why?

So my input:

   aqcc,1,1,0.35; maxiter,12;accu,1,5,5; core,20,8

does not convergence if I do not set my core card to 20,8. Obviously this correction 
leads to less accurate results.

Many thanks in advance.

Kind regards,

Joris Kuipers

Leiden Institute of Chemistry, Gorlaeus Laboratories.
Leiden University;Einsteinweg 55 / P.O. Box 9502 2300RA, Leiden The Netherlands.
Phone:        +31 71 5274400    TeleFax:      +31 71 5274537
Department:                     Phone:        +31 71 527

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