AM1 parameter bug

Letif Mones letif... at gmail.com
Mon Apr 22 15:27:02 CEST 2013


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



More information about the CP2K-user mailing list