[molpro-user] Multi with F12?

Terry Frankcombe tjf at rsc.anu.edu.au
Wed Sep 22 10:55:55 BST 2010

Hi folks

I'm trying to run optimisations on a triplet system using the RCCSD-F12A
method, but the RHF step is regularly failing with no convergence when
stepping the geometry to calculate a force.  Changing the level shifts
helps sometimes, but it's getting rather annoying.

I've seen it stated in a few places that the molpro team often use multi
for doing SCF, as the algorithm is more robust.

Is there a simple way to get RCCSD-F12A to use multi in preference to
the SCF code inside an optimisation?


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

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