An analysis of Gaussian basis sets in terms of molecular one-electron properties

John D. Goddard, Imre G. Csizmadia

Research output: Article

11 Citations (Scopus)

Abstract

A large number of nitrogen sp and hydrogen s Gaussian basis sets were obtained from the literature and employed in LCAO-MO-SCF calculations on ammonia at a fixed geometry. The resultant wavefunctions were analyzed in terms of a large number of one-electron properties. Minimal, split valence, double zeta, and extended (sp/s) basis sets were considered. An assessment is made of the size and type of basis set necessary to yield values for various one-electron properties that approach the best calculated or experimental results.

Original languageEnglish
Pages (from-to)2172-2183
Number of pages12
JournalThe Journal of Chemical Physics
Volume68
Issue number5
Publication statusPublished - 1978

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Electrons
Wave functions
Ammonia
self consistent fields
ammonia
Hydrogen
electrons
Nitrogen
valence
nitrogen
Geometry
hydrogen
geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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