[molpro-user] Adding Select Basis Functions

[Elena Jakubikova]

Dear Stacey,

What Grant suggests will work very well, but there is another way to do it
without the need to specify every single function in the basis set:

basis
H=6-31G
C=6-31G
N=6-31G
D,C,0.25
D,N,0.25
end

Best regards,

Elena

On Fri, 9 Mar 2007, Grant Hill wrote:

> 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
> >
> >
> >
> >
>