KnowlesPJ at Cardiff.ac.uk
Thu Jan 4 13:49:53 GMT 2007
Provided you have access to the source code and to Maple, you can
define your own density functionals as described in Comp Phys Commun
136, 310 http://dx.doi.org/10.1016/S0010-4655(01)00148-5 . The
description in the manual (http://www.molpro.net/info/current//doc/
manual/node191.html) is admittedly brief, but hopefully you can
simply copy what is done with an existing functional.
On 2 Jan 2007, at 22:01, Glen Jenness wrote:
> Dear Molpro users,
> I would like to use the LBE0AC functional developed with DF-DFT-
> SAPT but
> I'm not sure how to go about doing so with Molpro1006.1.
> I was wondering if anyone can shed some light on this for me?
> Greatly apprciative in advance,
> Glen Jenness
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk WWW http://www.cardiff.ac.uk/chemy/
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