[molpro-user] Problem with CASPT2 energies for Excited states

[Justyna Zurek]

Hi,

I'm trying to calculate CASPT2 energies of first three states of phenol (ground state of symmetry 1 and first excited state of symmetry one, and first excited state of symmetry 2). 

Here is the CAS input I'm using: 

{CASSCF,
closed, 20,0,
occ,    22,7,
wf,50,1,0;state,2,
wf,50,2,0;state,2}

{rs2,
wf,50,2,0;state,1,1}                      

{rs2,
wf,50,1,0;state,1,1;state,1,2}


And here is the error I get:

 ? Error
 ? No convergence. This error exit can be avoided using the NOCHECK option
 ? The problem occurs in cipro
                                

All the energies are NaNs. When I include Nocheck option it doesn't print all the energies I want, some of them are also NaNs. 

How can I solve this problem?

Regards,

Justyna
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