[molpro-user] Individual atom basis functions

[Kirk Peterson]

Nicholas,

make sure your atoms in the z-matrix are also labeled as you have  
them below, e.g.,

geom={
c1
c6  1  r
n    2  r2   1  theta
..
..

}

or is this what you've tried?

-Kirk

On Feb 21, 2006, at 4:12 PM, Nicholas Marshall wrote:

> Dear Molpro users,
>
> I am performing computations on a system with significantly  
> different partial charges on nonequivalent atoms of the same  
> element. (Some carbons in my organic compound are partially  
> negative, according to Mulliken population analysis: most are not.)  
> I want to include diffuse functions on those atoms, but not the  
> rest of the atoms of the same type in my compound. (The geometry  
> optimization gets hopelessly confused if I augment everything: see  
> a previous post on that topic.) I have tried to say
>
> basis
>   default=cc-pVTZ
>     c1=aug-cc-pVTZ
>     c6=aug-cc-pVTZ
>     n=aug-cc-pVTZ
>     o=aug-cc-pVTZ
>   end
>
> according to the numbering in the Z-matrix, but this does not work.
>
> How can I use a different basis for atoms of the same type?
>
> Thanks,
>
> Nicholas Marshall
> 2nd year graduate student
> Center for Computational Chemistry
> University of Georgia
>