[molpro-user] Computing Frequencies using CASPT2

[Pradeep Kumar]

Dear Molpro authors and users,

I wanted to compute the optimized structure of a given molecule in its
ground and excited states, and then compute its frequencies, using CASPT2 (
rhf -> multi -> rs2 ) method. I am getting an error stating "Inconsistent
occupation in mcscf and rs2". I have tried to switch off the symmetry, but
was of no use either. The input and output are given below...




Input:

***, Ground state product optimization using CASPT2
memory,450,m
basis=cc-pvdz
geomtyp=xyz
geometry={14,
Ground state product optimization using CASPT2
C,0.00000000,0.56058700,0.00000000
...
...
...
O,2.32723900,1.11463300,0.00000000
end}
{rhf;occ,29,6;wf,70,1,0;}
{multi;occ,30,9;closed,27,4;wf,70,1,0}
{rs2;occ,30,9;closed,27,4;core,27,4;wf,70,1,0}
{optg}
{frequencies}
{exit}




Output:

 Running default procedure: MULTI000  RS2

 Recomputing wavefunction at reference geometry

 Numerically approximating hessian using central gradient differences

 Task list generated. Total number of displacements:     70


 Inconsistent occupation in mcscf and rs2

 RS2 gradients can only be computed if the orbitals spaces are identical
 iact (rs2):     9
 iact (mcscf):   8
 iclos (rs2):   30
 iclos (mcscf)  31
 ? Error
 ? Inconsistent occupation
 ? The problem occurs in check_rs2occ

 ERROR EXIT

Thank you, and looking forward to your suggestions.

Pradeep Kumar Gurunathan,
Summer Intern Fellow,
School of Chemistry,
University of Hyderabad,
Hyderabad, INDIA - 500062.
geepradeep at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110531/84f344cf/attachment.html>