How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Simon, Sı́lvia; Duran, Miquel; J. Dannenberg, J.

doi:10.1063/1.472902

Public

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Published in The Journal of Chemical Physics • Dec 22, 1996

Authors:

Sı́lvia Simon

Miquel Duran

J. J. Dannenberg

Abstract

We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise (CP) method. This method is applied to the H-bonding complexes HF/HCN, HF/H2O, and ...

Subject

Counterpoise

Basis set

Basis (linear algebra)

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