[molpro-user] large number of excited states

[Heather Jaeger]

thank you for the reply.

best, Heather
On Jun 2, 2011, at 4:23 AM, Peter Knowles wrote:

> 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.
>
> Peter
>
>
> 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
>>
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
> --
> 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
>
>
>
>
>


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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