BSSE-free second order intermolecular perturbation theory II. Sample calculations on hydrogen-bonded complexes

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Abstract

The second order BSSE-free intermolecular perturbation theory based on the 'Chemical Hamiltonian Approach' (CHA), which was developed in the first part of this paper is applied to several hydrogen bonded systems using a variety of different basis sets. The results show that the second order BSSE-free interaction energy is remarkably close to that obtained by the conventional MP2 interaction energy if the latter is properly CP corrected. This shows that these two independent and conceptually different approaches - the classical Boys-Bernardi scheme and the CHA method - strongly corroborate each other.

Original languageEnglish
Pages (from-to)873-877
Number of pages5
JournalMolecular Physics
Volume93
Issue number6
Publication statusPublished - Apr 20 1998

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Hamiltonians
Hydrogen
perturbation theory
hydrogen
interactions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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abstract = "The second order BSSE-free intermolecular perturbation theory based on the 'Chemical Hamiltonian Approach' (CHA), which was developed in the first part of this paper is applied to several hydrogen bonded systems using a variety of different basis sets. The results show that the second order BSSE-free interaction energy is remarkably close to that obtained by the conventional MP2 interaction energy if the latter is properly CP corrected. This shows that these two independent and conceptually different approaches - the classical Boys-Bernardi scheme and the CHA method - strongly corroborate each other.",
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AU - Mayer, I.

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N2 - The second order BSSE-free intermolecular perturbation theory based on the 'Chemical Hamiltonian Approach' (CHA), which was developed in the first part of this paper is applied to several hydrogen bonded systems using a variety of different basis sets. The results show that the second order BSSE-free interaction energy is remarkably close to that obtained by the conventional MP2 interaction energy if the latter is properly CP corrected. This shows that these two independent and conceptually different approaches - the classical Boys-Bernardi scheme and the CHA method - strongly corroborate each other.

AB - The second order BSSE-free intermolecular perturbation theory based on the 'Chemical Hamiltonian Approach' (CHA), which was developed in the first part of this paper is applied to several hydrogen bonded systems using a variety of different basis sets. The results show that the second order BSSE-free interaction energy is remarkably close to that obtained by the conventional MP2 interaction energy if the latter is properly CP corrected. This shows that these two independent and conceptually different approaches - the classical Boys-Bernardi scheme and the CHA method - strongly corroborate each other.

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