Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: Further considerations

Research output: Article

Abstract

The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations.

Original languageEnglish
Pages (from-to)207-212
Number of pages6
JournalJournal of Mathematical Chemistry
Volume28
Issue number1-3
Publication statusPublished - dec. 2000

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Interaction
Perturbation
Necessary
Operator
Generalization

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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title = "Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: Further considerations",
abstract = "The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations.",
keywords = "basis set superposition error, Hylleraas functional, perturbation theory",
author = "A. Vib{\'o}k",
year = "2000",
month = "12",
language = "English",
volume = "28",
pages = "207--212",
journal = "Journal of Mathematical Chemistry",
issn = "0259-9791",
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TY - JOUR

T1 - Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions

T2 - Further considerations

AU - Vibók, A.

PY - 2000/12

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AB - The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations.

KW - basis set superposition error

KW - Hylleraas functional

KW - perturbation theory

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JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

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