[molpro-user] large number of excited states

Heather Jaeger hjaeger at z.rochester.edu
Wed Jun 1 02:30:04 BST 2011


I would like to compute a large number of excited states, ~100-200.  I  
can run a restricted active-space SCF for 20 states per symmetry.   
Then, I would like to just simply run a CI calculation in the same  
active space, freezing all of the "closed" orbitals and omitting the  
external singles and doubles in order to compute all 100-200 states at  
once.  I am more interested in the CI vectors than accurate excited  
state energies.  My trouble is that the maximum number of states  
allowed in either the MCSCF or CI program is 20.  Is there any easy  
way around this?


Dr. Heather M. Jaeger
Postdoctoral Research Associate
Department of Chemistry
University of Rochester

hjaeger at z.rochester.edu
(585) 276-5749

All theoretical chemistry is really physics; and all theoretical  
chemists know it.  -- Richard P. Feynman

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