[molpro-user] State averaging

Pradeep Kumar chem.prad at gmail.com
Mon Sep 20 05:08:43 BST 2010


Dear All,
I want to calculate the third excited state of ozone molecule.I have given
the following input,but it is calculating the  ground state not third
excited state. How to get only the third excited state,not others in the
casscf calculation.

***,co4
Memory,1500,m
print,orbitals
put molden,a.molden
geomtyp=xyz
geometry={
6
ang
 O                  0.00000000    0.00000000    0.00000000
 O                  3.07531846    0.00000000    0.00000000
 O                  2.90503857    1.24691774    0.00000000
 }
basis=aug-cc-pvdz
hf
orbital,2140.2
{casscf;
START,2140.2;
occ,19;
closed,8;
wf,charge=0,symmetry=1,spin=0;state,1,3;
maxiter,20}
With Regards
Pradeep
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