Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms

Thom H. Dunning

doi:10.1063/1.1674408

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms

The Journal of Chemical Physics ◽

10.1063/1.1674408 ◽

1970 ◽

Vol 53 (7) ◽

pp. 2823-2833 ◽

Cited By ~ 4110

Author(s):

Thom H. Dunning

Keyword(s):

Basis Functions ◽

Basis Sets ◽

Gaussian Basis Functions ◽

Molecular Calculations

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Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

Chemical Physics Letters ◽

10.1016/0009-2614(70)80324-4 ◽

1970 ◽

Vol 7 (4) ◽

pp. 423-427 ◽

Cited By ~ 110

Author(s):

T.H. Dunning

Keyword(s):

Basis Functions ◽

Basis Sets ◽

Gaussian Basis Functions ◽

Molecular Calculations

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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms

The Journal of Chemical Physics ◽

10.1063/1.1676139 ◽

1971 ◽

Vol 55 (2) ◽

pp. 716-723 ◽

Cited By ~ 1818

Author(s):

Thom. H. Dunning

Keyword(s):

Basis Functions ◽

Basis Sets ◽

Gaussian Basis Functions ◽

Molecular Calculations

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Accurate atomic Gaussian basis functions for first-row atoms. Part 1. Contracted basis sets derived from 9s5p primitives

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(96)04431-4 ◽

1996 ◽

Vol 362 (3) ◽

pp. 283-296 ◽

Cited By ~ 6

Author(s):

Alexander V. Mitin ◽

Gerhard Hirsch ◽

Robert J. Buenker

Keyword(s):

Basis Functions ◽

Basis Sets ◽

Gaussian Basis Functions

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Accurate atomic Gaussian basis functions for second-row atoms: Small split-valence 3-21SP and 4-22SP basis sets

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19970715)18:9<1200::aid-jcc8>3.0.co;2-v ◽

1997 ◽

Vol 18 (9) ◽

pp. 1200-1210 ◽

Cited By ~ 7

Author(s):

Alexander V. Mitin ◽

Gerhard Hirsch ◽

Robert J. Buenker

Keyword(s):

Basis Functions ◽

Basis Sets ◽

Gaussian Basis Functions ◽

Split Valence

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Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

The Journal of Chemical Physics ◽

10.1063/1.1676685 ◽

1971 ◽

Vol 55 (8) ◽

pp. 3958-3966 ◽

Cited By ~ 326

Author(s):

Thom. H. Dunning

Keyword(s):

Basis Functions ◽

Polarization Functions ◽

Gaussian Basis Functions ◽

Molecular Calculations

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Modeling and Identifying Dynamic Derivatives of a Delta-Wing Aircraft Using Gaussian Basis Functions

AIAA Scitech 2021 Forum ◽

10.2514/6.2021-1425 ◽

2021 ◽

Author(s):

Daiki Kai ◽

Hiroki Sugiura ◽

Asei Tezuka

Keyword(s):

Delta Wing ◽

Basis Functions ◽

Gaussian Basis Functions ◽

Derivatives Of

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Adding electron-nuclear cusps to Gaussian basis functions for molecular quantum Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.76.115115 ◽

2007 ◽

Vol 76 (11) ◽

Cited By ~ 7

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Basis Functions ◽

Monte Carlo Calculations ◽

Gaussian Basis Functions

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Computation of electron repulsion integrals involving contracted Gaussian basis functions

Journal of Computational Physics ◽

10.1016/0021-9991(78)90001-3 ◽

1978 ◽

Vol 27 (2) ◽

pp. 161-168 ◽

Cited By ~ 146

Author(s):

John A Pople ◽

Warren J Hehre

Keyword(s):

Basis Functions ◽

Electron Repulsion ◽

Electron Repulsion Integrals ◽

Gaussian Basis Functions

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Relativistic Gaussian basis sets for molecular calculations: H–Xe

The Journal of Chemical Physics ◽

10.1063/1.1373426 ◽

2001 ◽

Vol 115 (8) ◽

pp. 3561-3565 ◽

Cited By ~ 45

Author(s):

Toshikatsu Koga ◽

Hiroshi Tatewaki ◽

Osamu Matsuoka

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Molecular Calculations

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Adiabatic and Diabatic Basis Sets in Molecular Calculations

Nato ASI Series - Time-Dependent Quantum Molecular Dynamics ◽

10.1007/978-1-4899-2326-4_2 ◽

1992 ◽

pp. 11-26 ◽

Cited By ~ 6

Author(s):

Renzo Cimiraglia

Keyword(s):

Basis Sets ◽

Molecular Calculations

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