About the relations between polarizability and Hartree-Fock instabilities. Part 1. The hydrogen molecule

Benoît Champagne, Véronique Deguelle, Jean-Marie André

Research output: Contribution to journalArticle

Abstract

Relations between ab initio Hartree-Fock non-singlet instabilities and electric dipole polarizabilities have been investigated by studying the H2 dissociation using the minimal STO-3G and Sadlej polarized atomic basis sets. Particular attention is paid to the effects of including the electron correlation via unrestricted Hartree-Fock, Møller-Plesset, configuration interaction, and coupled cluster techniques.

Original languageEnglish
Pages (from-to)93-104
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume332
Issue number1-2
Publication statusPublished - 20 Feb 1995

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