[molpro-user] CASPT2 problem

[Andy May]

Attila,

I'm afraid this is the case, see:

http://www.molpro.net/pipermail/molpro-user/2003-July/001326.html

for more details.

Best wishes,

Andy

On 11/11/10 15:37, Attila Bende wrote:
> Dear Molpro users,
> 
> I would appreciate if somebody can help me in my CASPT2 calculations:
> Here my input
> ____________________________
> geometry={
> ...
> ...
> }
> basis=dzp
> {hf;occ,53;wf,106,1,0}
> multi;occ,57;frozen,44;wf,106,1,0;state,3;maxiter,25;canonical;ci
> 
> {rs2c,MIX=3
> occ,57
> core,44
> wf,106,1,0
> state,3}
> ______________________________
> 
> The error message from the output is:
> 
> TOO MANY ACTIVE ORBITALS: 42 THIS VERSION ALLOWS 32
> 
> 
> 
> Maybe my molecular system is too large for such calculation?
> 
> Thanks in advance
> Attila
>