[CPMD-list] using basis sets in CPMD

[Axel Kohlmeyer]

On Thu, 8 Mar 2007, Nagesh Babu Idupulapati wrote:

dear nagesh,

NBI> Can I use a particular basis set (example: 6-31+g*)for running  
NBI> geometry optimization calculations in CPMD.
NBI> 
NBI> The reason is that I have ions in my molecular systems, and i need to  
NBI> use diffuse and polarization functions.
NBI> 
NBI> Can anybody please help me with this issue??

CPMD uses plane waves as basis functions (and pseudopotentials).
there are no particular defined basis sets or polarization/diffuse
functions that need to be added. the size of the basis set can
be controlled simply by the CUTOFF parameter. please have a look
at the reviews on the fundamental methods implemented in CPMD
that are mentioned in the manual.

cheers,
   axel.

NBI> Regards
NBI> 
NBI> Nagesh.
NBI> 
NBI> ----------------------------------------------------------------
NBI> This message was sent using IMP, the Internet Messaging Program.
NBI> 
NBI> 
NBI> _______________________________________________
NBI> CPMD-list mailing list
NBI> CPMD-list at cpmd.org
NBI> http://cpmd.org/mailman/listinfo/cpmd-list
NBI> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.