[molpro-user] Spin-Orbit /basis set problem?
Evans, Dr C.J.
cje8 at leicester.ac.uk
Wed Aug 24 10:51:54 BST 2005
I have been trying to do Spin-Orbit calculations on GeCH, GeCF and GeCCl and have found that GeCF will not converge at the MCSCF(MULTI) step but GeCH and GeCCl will.
In each case I put the basis as (e.g. GeCF):
For GeCF this never converges during the MCSCF step. It also doesn't converge when I use
However, it does converge when I use:
Could it be a problem with the F cc-pVTZ basis set since I have no problems with GeCH, GeCCl, or GeCBr?
I have got around the problem by first doing a RHF calculation using:
then I redo the RHF calculation using:
before doing the MULTI step however, will this affect my SO results in anyway?
Dr Corey Evans
Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK
phone (office): +44 (0)116 252 3985
Fax. : +44 (0)116 252 3789
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