[molpro-user] NaN trouble with dft gradient
KnowlesPJ at Cardiff.ac.uk
Tue Oct 7 20:23:44 BST 2008
The implementation of HCTH147 in Molpro 2006 is known to be imperfect.
This problem has been fixed in version 2008.
On 5 Oct 2008, at 23:23, Bastiaan J. Braams wrote:
> Dear Molpro User,
> I think that this is a bug report, but don't know where else to turn.
> With use of Molpro 2006.1 and 2006.2 I have been computing DFT
> gradients (Handy's hcth147 functional), and quite often not-a-number's
> are returned for the gradient even when the energy and dipole
> evaluation appear fine. Here is an example input that shows the
> problem. The calculation takes a few minutes.
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
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