Semiempirical Geometry Optimization calculation with periodic boundary condition

Alexey Nesternko comco... at gmail.com
Thu Nov 7 05:29:48 CET 2013


Can you attach cp2k input files for direct reproduce of your calculations 
(ALL files that needed for calculation)?

среда, 6 ноября 2013 г., 20:13:26 UTC+4 пользователь bharat написал:
>
> Hello Everyone,
>
> I am trying to perform geometry optimization calculation using 
> semiempirical methods AM1, PM3, RM1, and PM6 with periodic boundary 
> condition for bulk water (64 water molecules, initial structure is from M. 
> D. Ben et al. J. Phys. Chem. Lett. 4, 3753 (2013)) . It is found that SCF 
> is not converged and the structures are very bad. (O-H bond lengths 
> increased to 5-8 A and structure is not converged.) 
>
> Does anyone have experience using semiempirical methods for PBC 
> calculation? Please see the .xyz file using AM1 method.
>
> All suggestions are appreciated. 
>
> Thank you.
>
> Bharat Sharma
>
>
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