[molpro-user] How to specify different basis set to the atoms of same element but at different place.

[Tatiana Korona]

Here is the example of how to use different basis sets for different atoms:

***, basis test

nosym
geometry={
He1
He2,He1,4.0
}

basis={
default,sto-3g
default,He2=avtz
}

gprint,basis

hf
mp2

Best wishes,

Tatiana

On Wed, 11 Apr 2018, der Anbeter des Geistes wrote:

> Dear Molpro's user
> I want to calculate the Fe(Ph3). I want to specify iron and the three carbon atoms coordinating to the iron using cc-pVTZ basis and all other carbon and all the hydrogen atom using cc-pVDZ basis. Could you tell me how to specify the different basis set to this carbon atoms?
> Thanks very much

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