Gaussian basis sets for nitrogen; Properties of NH3

Raymond A. Poirier, Roy Kari, Raymond Daudel, Imre G. Csizmadia

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Energies, geometries and one-electron properties of NH3 were calculated with 47 different sp basis sets. These properties were then compared with those calculated with a large unconstrained and uncontracted sp basis set, which for our purposes was deemed to represent the sp limit. Such comparisons in an aggregate form were used to form conclusions about the quality and reliability of all 47 non sp limit basis sets.

Original languageEnglish
Pages (from-to)259-268
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume122
Issue number3-4
DOIs
Publication statusPublished - May 1985

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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