[molpro-user] Adding Select Basis Functions

[Grant Hill]

Dear Stacey,

The way I would approach this would be to fully specify the basis sets
that you want.

You can extract the 6-31G basis set in the correct format from:

http://www.emsl.pnl.gov/forms/basisform.html

then simply add your extra functions to this definition.


Hope this helps,


Grant




On Thu, 2007-03-08 at 14:57 -0700, Wetmore, Stacey wrote:
> Greetings.
> 
> 
> I am trying to add a set of additional D functions to the 6-31G basis
> set for Carbon and Nitrogen atoms in a molecule that contains H, C and
> N.  I am trying the following input (which doesn’t work):
> 
>  
> 
> BASIS
> 
>  Default,6-31G
> 
>  D,C,0.25
> 
>  D,N,0.25
> 
>  END
> 
>  
> 
> What should I be doing to make sure that the second basis set command
> does not override the default, but rather adds additional functions to
> 6-31G?
> 
>  
> 
> Thanks!
> 
> 
> 
> Stacey
> 
>  
> 
>