Subject: Re: How to specify 6-311++G** basis set using gamess

From: uccatvm <[email-masked]>
Date: Mon, 11 Oct 1999 12:04:58 +0100 (BST)

Hi Paulo,
 
> I am trying to use previously optimized geometries in g94 with HF method and
> 6-311++G** basis set
> as input to gamess calculations, namely morokuma analysis.
> The basis specified in gamess is as follows:
>
> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
> POLAR=POPN311 $END
>
> That should be equivalent to the basis set used in gaussian94. In reality, I
> get:
>
> GAMESS: TOTAL NUMBER OF BASIS FUNCTIONS     =   37
>
> G94: 36 basis functions
>

I assume the difference is caused by GAMESS using cartesian instead of
spherical harmonic basis functions (i.e., 6 instead of 5 d functions).

AFAIK, GAMESS version 6.2 allows the use of sperical harmonic basis functions,
but I think previous versions don't.

hope that helps,

Tanja
-- 
  ====================================================================
     Tanja van Mourik                                                
                                      phone                               
     University College London        work:   +44 (0)171-504-4665   
     Christopher Ingold Laboratories  home:   +44 (0)1895-259-312    
     20 Gordon Street                 e-mail                         
     London WC1H 0AJ                  work: [email-masked] 
     United Kingdom                   home: [email-masked]     
  ====================================================================