[molpro-user] restriction on active orbitals in CASPT2

[Toru Shiozaki]

Dear Ilya,

this is a global restriction: it's because configurations of CSFs are represented by a bit string of an integer.

Best wishes,
Toru

On Aug 6, 2011, at 3:24 PM, Ilya Ioffe wrote:

> Dear MOLPRO team,
>  
> I tried to do a CASPT2 calculation (RS2 since I needed a gradient; ver. 2010.1; 64-bit SMP) and found out that the number of active occupied orbitals is restricted to 32. Could you, please, tell me, whether this is a global or version/platform-dependent restriction that may be overcome somehow?
>  
> Best regards,
>  
> Ilya
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