An effective molecular orbital basis selection scheme to calculate resonant frequency-dependent polarizabilities and polarizability derivatives by time-dependent Hartee-Fock theory

Prabhat K K Pandey, George C Schatz

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

A non-iterative method for calculating frequency-dependent polarizabilities is developed using time-dependent Hartrec-Fock theory. A simple procedure for selecting molecular orbitals and two-electron integrals in this method is proposed and shown to be effective in reducing computational effort.

Original languageEnglish
Pages (from-to)286-290
Number of pages5
JournalChemical Physics Letters
Volume91
Issue number4
DOIs
Publication statusPublished - Sep 17 1982

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Molecular orbitals
resonant frequencies
Natural frequencies
molecular orbitals
Derivatives
Electrons
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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title = "An effective molecular orbital basis selection scheme to calculate resonant frequency-dependent polarizabilities and polarizability derivatives by time-dependent Hartee-Fock theory",
abstract = "A non-iterative method for calculating frequency-dependent polarizabilities is developed using time-dependent Hartrec-Fock theory. A simple procedure for selecting molecular orbitals and two-electron integrals in this method is proposed and shown to be effective in reducing computational effort.",
author = "Pandey, {Prabhat K K} and Schatz, {George C}",
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