[molpro-user] Can a center be specified w/o any basis functions

[Peter Knowles]

This is unfortunately not quite possible in Molpro 2006.1, but the  
effect can be simulated to good accuracy at the expense of an  
additional tight s basis function on each additional pseudopotential  
centre. The following rather unphysical example should give a hint as  
to what to do.
Peter

geometry={he;ne,he,3}
gprint,basis
basis={
s,he,9999;
ecp,he,2,0,0
1
2,1,1
}

On 31 Aug 2007, at 21:06, Falcetta, Michael F. wrote:

> I want to specify a center with a pseudopotential but no basis  
> functions (basically a point charge with a repulsive core).  Is  
> there a way to set the default basis to be no basis or to enter the  
> basis set explicitly but with basis functions on a center?
>
> Thanks in advance for your help
>
> Mike Falcetta, PhD
> Associate Professor, Chemistry
> Grove City College
> Grove City PA, 16127
> 724.458.3820
>

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email  
KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/ 
knowles.html


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