[molpro-user] Dispersion corrected Geometry Optimizations

Taube, Andrew Andrew.Taube at DEShawResearch.com
Mon Jul 19 20:36:18 BST 2010

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?
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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