[CPMD-list] using basis sets in CPMD

Nagesh Babu Idupulapati nbi002 at LaTech.edu
Thu Mar 8 08:03:44 CET 2007


Dear all,

Can I use a particular basis set (example: 6-31+g*)for running  
geometry optimization calculations in CPMD.

The reason is that I have ions in my molecular systems, and i need to  
use diffuse and polarization functions.

Can anybody please help me with this issue??

Regards

Nagesh.

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