[CPMD-list] Basis set configuration

[Juerg Hutter]

Hi

I haven't used the Gaussian option for the &BASIS
section for a long time and I don't have an example
at hand. However, you should be able to construct
inputs from the description in the manual.

The basis set generated from the &BASIS section is used
in CPMD for two purposes.
1) Analyzing orbitals
   We usually use the atomic pseudo-wavefunctions to analyze
   the orbitals from CPMD. The 6-31G type Gaussian basis
   sets are for all electron calculations. Don't expect
   very good results when analyzing wavefunctions from a
   pseudopotential calculation.
2) Generating orbitals for an initial guess
   By default we use a Slater minimal basis. In most
   cases the effort to produce a better initial guess
   using "better" wavefunctions does not pay off.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Thu, 24 Oct 2002, Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE wrote:

> Dear All
>
> I am relatively new to using CPMD and would appreciate some help and
> advice on setting up the $BASIS option.
>
> I need to configure CPMD with basis sets equivalent to Gaussian
> 6-31+G(d) and 6-311+G(2d,p). I would be very grateful for any practical
> help that anyone is prepared to give me.
>
> Many thanks in advance
> Yours sincerely
>
>
>
> Roger A. Klein
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