[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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