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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan; J. Stephen Binkley; Rolf Seeger; John A. Pople · The Journal of Chemical Physics · 1980

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Author / responsible party
R. Krishnan; J. Stephen Binkley; Rolf Seeger; John A. Pople
Publisher
The Journal of Chemical Physics
Year
1980
Language
English

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A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.

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APA 7

Krishnan, R, Binkley, J. S, Seeger, R, & Pople, J. A. (1980). Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. https://doi.org/10.1063/1.438955

MLA

Krishnan, R, et al. "Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions." 1980. https://doi.org/10.1063/1.438955.

Chicago

Krishnan, R, J. Stephen Binkley, Rolf Seeger, and John A. Pople. 1980. "Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions.". https://doi.org/10.1063/1.438955.

Harvard

Krishnan, R. et al. 1980, Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions, The Journal of Chemical Physics, available at: https://doi.org/10.1063/1.438955 [Accessed 8 Aug. 2026].

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Title
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Author / contributors
R. Krishnan; J. Stephen Binkley; Rolf Seeger; John A. Pople
Publisher
The Journal of Chemical Physics
Publication year
1980
Language
English

Subjects

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Basis set; Wave function; Gaussian; Valence (chemistry); Basis (linear algebra); STO-nG basis sets; Atomic physics; Basis function; Physics; Polarization (electrochemistry); Atom (system on chip); Computational chemistry
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