Additional basis function on the ghost atom

[Tatiana Korona]

On Thu, 25 Sep 2003, Daniel Svozil wrote:

> Hi,
> 
> I need to calculate dipol-bound DB anionic states using Molpro, but I can't figure
> out, how to perform such a computation. I set up simple system (H2) and
> I am comparing the results with those from Gaussian, which I already can
> use for the DB calculation.
> 
> Here is the simplified Molpro input:
> 
> geomtyp=xyz
> geometry={
> 3
> H2
> H1       0.000000000    0.000000000   -0.500000000
> H2       0.000000000    0.000000000    0.500000000
> Q       0.500000000    0.000000000    0.000000000
> }
> 	 
> basis
> DEFAULT=6-31G
> S,Q,0.7;
> S,Q,0.07;
> S,Q,0.007;
> P,Q,0.7;
> P,Q,0.07;
> P,Q,0.007;
> end
> 
> uhf;
> wf,3,1,1;

(...)

> 
> Thanks in advance
>   Dan

Hi,

A simple way to do what you want is to replace your "Q" by a symbol of an
existing atom (say Be), and then set it to dummy by writing

dummy,Be

before uhf

Best wishes,

Tatiana

 -- 
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/kwanty/staff/tania/tania_en.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                       Edward John Phelps (1822-1900)