[molpro-user] NaN trouble with dft gradient

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue Oct 7 20:23:44 BST 2008

Dear Bas,

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
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20081007/8286b3c3/attachment.html>

More information about the Molpro-user mailing list