[molpro-user] Non-Davidson full CI

Terry Frankcombe tjf at rsc.anu.edu.au
Mon Mar 10 03:27:35 GMT 2008

Are any algorithms other than the Davidson algorithm implemented for
doing full CI in Molpro?  I have a problem where for certain basis sets
and geometries, the FCI energy that is calculated looks to correspond to
an excited state.  Thus it seems the Davidson algorithm is getting stuck
in a local minimum.  As such, algorithms such as the Olsen or
Jacobi-Davidson methods could be much more robust.  Are they
implemented?  If not, is anyone working on this?

Terry Frankcombe

Dr. Terry Frankcombe
Research School of Chemistry, Australian National University
Ph: (+61) 0417 163 509    Skype: terry.frankcombe

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