[molpro-user] SA-CASSCF for S1 state - getting wrong opt geometry

[Anastassia Alexandrova]

Dear All,
I am doing geometry optimization for the S1 state with SA-CASSCF. However, my
results did not seem to make sense. So I tried to test my input on a known
species: CO2 in the S1 state. But even thought the S1 optimized geometry is
bent, as expected, I get a wrong valence angle (156 instead of 129). Could you
please help me identify the source of error in my input (below)? Thank you very
much.
Anastassia

***,co2  opt of exctd state
memory,300,m
gprint,civector
basis=6-31G*
geometry={angstrom,nosymm;
c;
o,1,r;
o,1,r1,2,a};
r=1.155
r1=1.156
a=170.0
{uhf; occ,11; wf,22,1,0}
{casscf;occ,14;closed,8;wf,22,1,0;state,2;
CPMCSCF,GRAD,2.1,spin=0.0,accu=1.0d-7,record=5102.1}
{Force
SAMC,5102.1}
{optg,startcmd=casscf;method,slnr}
 ---

---------------------------------------
     Anastassia Alexandrova, Ph.D.
           Yale University
       Department of Chemistry
         225 Prospect Street
       New Haven, CT 06520-8107
         Phone: 203-432-6068
          Fax: 203-432-6068
    anastassia.alexandrova at yale.edu
http://zarbi.chem.yale.edu/~anastassia/
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