[molpro-user] oscillator strength
malkhasi at oakland.edu
malkhasi at oakland.edu
Fri Sep 10 22:37:26 BST 2004
please, I want to calculate the oscillator strength of three
excited state and according to the published papers they are
using CASPT2
Can someone show what should I add to the following input
file to get the oscillator strength
memory,60,m
basis=6-31G*
geomtyp=xyz
geometry={nosym
32
CARTESIAN COORDINATES
H -0.464262 7.150948 -1.305082
H -3.314038 -1.135368 -1.668731
H -1.646744 5.875691 -1.273243
H 1.888337 -2.522149 0.151339
O 1.207790 -1.844876 0.014335
C -0.650378 0.935589 -0.381096
C -0.769722 -0.083297 -1.525300
C -1.536681 -1.229537 -0.847490
C -1.026363 -1.166486 0.603498
C 0.139164 -2.085193 0.935924
O -0.643557 0.215217 0.822480
H -1.453658 1.678905 -0.390243
H 0.220823 -0.428239 -1.832515
}
rhf;wf,139,1,1;maxit 90; orbprint,5;
casscf;occ,73;closed,65;core,19;wf,139,1,1;state,3;orbprint,0;
Thank you very much for your help
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