[molpro-user] Too many active orbitals.
Evgeniy.Gromov at pci.uni-heidelberg.de
Mon Mar 10 09:18:28 GMT 2014
By default ci takes into coorelation all occupied MOs, except for cores,
that were set up in multi. In your case you have 45 occupied
in multi. Subtracting 11 core MOs gives 34 orbitals for ci.
Actually, I heard that the 32 limit had been removed in the latest
version of molpro. So, it's strange you hammered into that problem.
Dawid das wrote:
> Dear molpro users,
> Can you take a look at my output file?
> Why the program says that there are too many active orbitals?
> The actual number of them is 10, not 34.
> Best wishes,
> Dawid Grabarek
> Molpro-user mailing list
> Molpro-user at molpro.net
Dr. Evgeniy Gromov
Im Neuenheimer Feld 229
E-mail: evgeniy at pci.uni-heidelberg.de
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