The choice of Gaussian basis sets for molecular electronic structure calculations

Journal de Chimie Physique ◽

10.1051/jcp/1981780315 ◽

1981 ◽

Vol 78 ◽

pp. 315-324 ◽

Author(s):

Reinhart Ahlrichs ◽

Peter R. Taylor

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Basis Sets ◽

Molecular Electronic Structure ◽

Structure Calculations

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Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations

Molecular Physics ◽

10.1080/00268979400100384 ◽

1994 ◽

Vol 82 (3) ◽

pp. 523-530 ◽

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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Computational linear dependence in molecular electronic structure calculations using universal basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.20275 ◽

2004 ◽

Vol 101 (4) ◽

pp. 363-371 ◽

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Linear Dependence ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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Distributed basis sets ofs-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:1<47::aid-qua5>3.0.co;2-5 ◽

1996 ◽

Vol 60 (1) ◽

pp. 47-57 ◽

Author(s):

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Systems ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. Part 2. The Gaussian cell model

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04271-7 ◽

1995 ◽

Vol 357 (1-2) ◽

pp. 37-48 ◽

Author(s):

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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On the accuracy of the algebraic approximation in molecular electronic structure calculations. I. Calculations for H2+, HeH2+, H2and HeH+using basis sets of atom-centred Gaussian-type functions

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/22/9/004 ◽

1989 ◽

Vol 22 (9) ◽

pp. 1285-1295 ◽

Author(s):

B H Wells ◽

S Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Type ◽

Algebraic Approximation ◽

Molecular Electronic Structure ◽

Structure Calculations

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Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. The Gaussian cell model revisted

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04204-j ◽

1995 ◽

Vol 341 (1-3) ◽

pp. 115-121 ◽

Author(s):

B.J. Ralston ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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Molecular Electronic Structure Calculations Based on the Dirac-Coulomb-(Breit) Hamiltonian

Relativistic and Electron Correlation Effects in Molecules and Solids - NATO ASI Series ◽

10.1007/978-1-4899-1340-1_3 ◽

1994 ◽

pp. 59-70 ◽

Author(s):

W. C. Nieuwpoort ◽

P. J. C. Aerts ◽

L. Visscher

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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Ab initiovalence‐electron‐only molecular electronic structure calculations: Theory and test applications

The Journal of Chemical Physics ◽

10.1063/1.446849 ◽

1984 ◽

Vol 80 (3) ◽

pp. 1186-1200 ◽

Author(s):

S. C. Leasure ◽

T. P. Martin ◽

G. G. Balint‐Kurti

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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On the effectiveness of ultra-soft pseudopotentials in plane-wave based molecular electronic structure calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00478-3 ◽

1999 ◽

Vol 467 (1) ◽

pp. 79-83 ◽

Author(s):

Robert J Meier

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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On ‘infinite basis set limits’ in molecular electronic structure calculations

Computers & Chemistry ◽

10.1016/s0097-8485(00)00094-2 ◽

2001 ◽

Vol 25 (1) ◽

pp. 109-115 ◽

Author(s):

S. Wilson ◽

D. Moncrieff

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Molecular Electronic ◽

Infinite Basis ◽

Molecular Electronic Structure ◽

Structure Calculations

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