[molpro-user] what is the input string for the Dunning-Hay SVP basis?
Dr. Seth Olsen
s.olsen1 at uq.edu.au
Fri Jun 9 02:21:15 BST 2006
Hi Molpro Users,
I want to run a calculation which uses the Dunning-Hay SVP basis set on
heavy atoms and the Dunning-Hay SV set on Hydrogen. I am running into a
frustrating problem: I don't know how to tell molpro that I want to use
this basis. The basis set library seems to indicate that these bases
are in the library, as does the EMSL basis set gallery. I have tried
'Dunning_SVP', 'Dunning-SVP', 'SVP_(Dunning-Hay)' and 'SVP
(Dunning-Hay)'. The third of these is the format which the EMSL library
seems to indicate. The molpro library seems to indicate that just 'SVP'
will indicate the Karlsruhe SVP set.
What is the string that I should use?
Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland
More information about the Molpro-user