[molpro-user] large number of excited states

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Jun 2 09:23:37 BST 2011

This requirement may not be so easy to satisfy. Yes, you can rebuild the program with a larger dimension for the maximum number of states (see http://www.molpro.net/info/current/doc/instguide/node6.html). However, depending on the particular case, it is not clear that the iterative diagonalisation algorithm will work well for such a large number of states.


On 1 Jun 2011, at 02:30, Heather Jaeger wrote:

> Hi,
> 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?
> -Heather
> 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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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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