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

Journal of Chemical Physics - Tập 56 Số 5 - Trang 2257-2261 - 1972
Warren J. Hehre1, R. Ditchfield1, John A. Pople1
1Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213.

Tóm tắt

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.

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Tài liệu tham khảo

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 56 Số 5

2257-2261

Thông tin tác giả