Semiempirical Geometry Optimization calculation with periodic boundary condition

[bharat]

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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