Re: different basis sets for different hydrogen atoms?


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Posted by Valera Veryazov on October 25, 2013 at 10:31:03:

In Reply to: different basis sets for different hydrogen atoms? posted by Puja Goyal on October 25, 2013 at 02:38:40:

Hi,
yes, it is possible.

if you use 'native' input:
Basis
H.6-31G.....
H1 -1.0 0.0 0.0
End of Basis
Basis
H.6-31G*.....
H2 1.0 0.0 0.0
End of Basis

if you use 'xyz' input, you can use labels (element name plus underscore and a label:
e.g. H_small)

Coord
2
hydrogen molecule
H_small -1.0 0.0 0.0
H_large 1.0 0.0 0.0
Basis
H_small.6-31g*,H_large.6-31g

or, use basis sets directly in the coordinates:

Coord
2
hydrogen molecule
H.6-31g* -1.0 0.0 0.0
H.6-31g 1.0 0.0 0.0

/ Valera



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