[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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