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Density functional theory and molecular clusters

✍ Scribed by Pavel Hobza; Jiří šponer; Tomáš Reschel

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
774 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

Density functional theory (DFT) methods, including nonlocal density gradient terms in the exchange and correlation energy functionals, were applied to various types of molecular clusters: H-bonded, ionic, electrostatic, and London. Reliable results on the structure and stabilization energy were obtained for the first two types of cluster as long as Becke3LYP and Becke3P86 functionals and basis sets of at least DZ + I ' quality were used. DFT methods with currently available functionals failed completely, however, for London-type clusters, for which no minimum was found on the potential energy surfaces. DFT interaction energy exhibits the same basis set extension dependence as the Hartree-Fock (HF) interaction energy. Therefore, the Boys-Bernardi function counterpoise procedure should be employed for elimination of the DFT basis set superposition error.

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