Semiempirical Geometry Optimization calculation with periodic boundary condition

bharat bharats... at gmail.com
Wed Nov 6 17:57:56 CET 2013


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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131106/dff2abe3/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 64-water-AM1.xyz
Type: chemical/x-xyz
Size: 12754522 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131106/dff2abe3/attachment.xyz>


More information about the CP2K-user mailing list