Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

DOI PDF 被引用文献571件
  • W. J. Hehre
    Department of Chemistry, Carnegie—Mellon University, Pittsburgh, Pennsylvania 15213
  • R. Ditchfield
    Department of Chemistry, Carnegie—Mellon University, Pittsburgh, Pennsylvania 15213
  • J. A. Pople
    Department of Chemistry, Carnegie—Mellon University, Pittsburgh, Pennsylvania 15213

書誌事項

公開日
1972-03-01
DOI
  • 10.1063/1.1677527
公開者
AIP Publishing

この論文をさがす

説明

<jats:p>Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4–31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5–31G) or six (6–31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energies over the 4–31G set. Calculated relative energies and equilibrium geometries do not appear to be altered significantly.</jats:p>

収録刊行物

被引用文献 (571)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ