[molpro-user] Counterpoise correction for ionic complexes

Yang, Shengfu F. (Dr.) sfy1 at leicester.ac.uk
Thu May 27 10:28:07 BST 2010

Dear All,

Can I ask how to do BSSE correction for an ionic complex containing 3 fragments? An example is He(HF)2+, 

Geometry = {
H1 ...
F1 ...
H2 ...
F2 ...
He ...
Basis = aug-cc-pvtz;

! BSSE for helium
dummy H1,F1, H2, F2;
E1 = energy;

!BSSE for HF1
dummy H2,F2, helium;
E2 = energy;

! BSSE for HF2
dummy H1,F1, helium;
E3 = energy;

My question is: 1). Is this the right way to do counterpoise correction for multiple complexes? 2). how can I specify the charge in the BSSE correction for HF? It is clear that it will not be located on helium, but two HF should share the charge? 

Kind regards,

Dr. Shengfu YANG
Department of Chemistry
University of Leicester
Leicester LE1 7RH
Tel: +44-116 252 2127
Fax: +44-116 252 3789

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