Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP–local spin density method

I. Pápai, Alain St–Amant, Jiro Ushio, Dennis Salahub

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

Results are presented from linear combination of Gaussian type orbitals–model core potential–local spin density calculations on equilibrium geometries and harmonic frequencies of several small main group and organometallic molecules. The equilibrium geometries were obtained by minimizing the norm of an approximate analytical energy gradient while the frequencies were obtained by numerical differentiation of these gradients. Comparison with experimental data indicates that the approximate gradients yield accurate results which typically agree better with experiment than those of the Hartree–Fock method and compare favorably with commonly used correlated techniques.

Original languageEnglish
Pages (from-to)29-39
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume38
Issue number24 S
DOIs
Publication statusPublished - 1990

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harmonics
gradients
Geometry
Organometallics
geometry
numerical differentiation
norms
Molecules
Experiments
molecules
energy

ASJC Scopus subject areas

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

Cite this

Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP–local spin density method. / Pápai, I.; St–Amant, Alain; Ushio, Jiro; Salahub, Dennis.

In: International Journal of Quantum Chemistry, Vol. 38, No. 24 S, 1990, p. 29-39.

Research output: Contribution to journalArticle

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