[molpro-user] FCI excited states

[Peter Knowles]

In principle this can be done as

geometry={he};rhf;fci;state,3

However, in practice the diagonalizer is not very efficient and you may not be
lucky enough to reach convergence.

Peter

> Dear Molpro users: 
>       The FCI program by default seems to print only the ground state energy, 
> but the manual temptingly suggests that the module can do more.  Does anyone 
> know the commands to have it print out more energy eigenvalues (i.e. the
lowest 
> 10 excited state energies)? 
> Sincerely, 
> Allan East 
> U. of Regina 

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, PO Box 912, Cardiff CF10 3TB, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW http://www.cardiff.ac.uk/chemy