[CP2K:4386] AM1 parameter bug

Teodoro Laino teodor... at gmail.com
Mon Apr 22 16:07:04 CEST 2013


Thanks for reporting -  
I will double check and update in case.
cheers,

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,
> 
> Letif
> 
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