[molpro-user] Dispersion corrected Geometry Optimizations

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Tue Jul 20 09:42:24 BST 2010

Dear Andrew,

in the current user version of Molpro there are no gradients for the 
dispersion correction implemented. But you can probably use the
scheme described in section 40.2 in the manual to calculate
numerical gradients (save the total sum of the DFT energy and the
dispersion correction in variable 'energy').


On Monday 19 July 2010 21:36, Taube, Andrew wrote:
> Is there a way to use the empirical damped dispersion correction with DFT
> to do (analytical) geometry optimizations? Or does anyone have a slick way
> to calculate the numerical derivative of the dispersion correction and
> combine it with analytic DFT gradients? Thanks,
> Andrew
> ---
> Andrew G. Taube
> D. E. Shaw Research
> email: Andrew.Taube at DEShawResearch.com
> Tel: +1-212-478-0118
> Fax: +1-212-845-1118

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