mrci configuration selection schemes

Paulo E. Abreu paulo at qta.uc.pt
Tue Jan 18 16:40:06 GMT 2000


Dear all,

We have read about using molpro to select a subset of the generated
configurations
in a mrci/fvcas using an energy criterion or a configuration weight one.
But, we have been unable
to find a way to do this using molpro. Can any of these two schemes be
used in a molpro calculation ?

We would like some help with this subject

Thanks in advance

Paulo E. Abreu and Itamar Borges




More information about the Molpro-user mailing list