[CP2K:4386] AM1 parameter bug
teodor... at gmail.com
Mon Apr 22 16:07:04 CEST 2013
Thanks for reporting -
I will double check and update in case.
On Apr 22, 2013, at 3:27 PM, Letif Mones <letif... at gmail.com> wrote:
> Dear CP2K users,
> I found a bug related to an AM1 parameter of the phosphorus atom. It is in file semi_empirical_parameters.F line 1258:
> sep%fn3(2) = 0.03329000_dp
> However, the corresponding correct parameter should be:
> sep%fn3(2) = 1.77935400_dp
> With this correction the energy and forces of a test system (some phosphate) are consistent with those obtained from other programs (sander/gaussian/mopac).
> Kind regards,
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