[molpro-user] CASSCF saving multiple states

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri Nov 5 10:23:32 GMT 2010


should do it for you.

On 5 Nov 2010, at 10:05, Nathan Wells wrote:

> I recently ran a CASSCF for the first two states of my diatomic, asking to save the results in a separate table using the following command:
> state,2; }
> emulti(i)=energy
> enddo                                 !end of do loop ir1
> {table,r1,emulti                      !produce a table with results
> head, r1,multi                        !column headers for table
> save,x.tab                          !save the table in file x.tab
> title,Results for x, basis $basis   !title for table
> }                    
> the calculation works fine but only saves the first state in my neat table. Is there any way to save the second state as well, to save the time scrolling through my 20 point surface? Thanks in advance
> Regards
> Nathan Wells
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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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