[molpro-user] Excited state calculation

Jayashree yfpjaya at gmail.com
Thu Feb 12 18:29:18 GMT 2009


I would like to do a geometry optimisation for certain z-matrix
variables(keeping others fixed) for both the ground state and excited state
of the methoxy molecule. I am using casscf for this. When the optimisation
begins, I get the following exit error-
 MORE STATES THAN CONFIGURATIONS SPECIFIED:  1  2

I have the following input -
 basis=6-311+G(2d,2p)
 geomtype={zmat}
 geometry={Angstrom,nosym;
           c;
           o,c,oc;
           h1,c,h1c,o,h1co;
           h2,c,h2c,o,h2co,h1,dih1;
           h3,c,h3c,o,h3co,h1,dih2}
 oc=    1.475858059000000      ,
 h1c=    1.078404519000000      ,
 h2c=    1.078404519000000      ,
 h3c=    1.078404519000000      ,
 h1co=    142.2718831965561      ,
 h2co=    95.25137386975737      ,
 h3co=    95.25137386975737      ,
 dih1=    120.0000000000000      ,
 dih2=    240.0000000000000

 {uhf; occ,9; open,9.1; wf,17,1,1; save,2700.2}
 {casscf; start,2700.2; maxiter,40; occ,12; closed,6; state,2;
 CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1;
 CPMCSCF,GRAD,2.1,spin=0.5,accu=1.0d-7,record=5102.1}
 {optg,startcmd=casscf;active,oc,h1c,h2c,h3c}

I am not sure how to get around this problem? Any suggestions would be
helpful.
Thanks,
-- 
Jayashree
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