[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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