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

S. C. Leasure; T. P. Martin; G. G. Balint‐Kurti

doi:10.1063/1.446849

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 ◽

Cited By ~ 17

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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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 ◽

Cited By ~ 27

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Sets ◽

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 ◽

Cited By ~ 7

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Linear Dependence ◽

Electronic Structure Calculations ◽

Basis Sets ◽

Molecular Electronic ◽

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 ◽

Cited By ~ 2

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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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 ◽

Cited By ~ 3

Author(s):

Robert J Meier

Keyword(s):

Electronic Structure ◽

Plane Wave ◽

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 ◽

Cited By ~ 2

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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Atomic spectral methods for molecular electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.1794634 ◽

2004 ◽

Vol 121 (19) ◽

pp. 9323-9342 ◽

Cited By ~ 6

Author(s):

P. W. Langhoff ◽

J. A. Boatz ◽

R. J. Hinde ◽

J. A. Sheehy

Keyword(s):

Electronic Structure ◽

Spectral Methods ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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Atomic basis functions for molecular electronic structure calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2432-3 ◽

2019 ◽

Vol 138 (3) ◽

Cited By ~ 17

Author(s):

Dimitri N. Laikov

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Functions ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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Structural properties of lithium metaphosphate glasses by ab initio molecular electronic structure calculations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2007.08.077 ◽

2008 ◽

Vol 354 (14) ◽

pp. 1569-1574 ◽

Cited By ~ 1

Author(s):

Dimitrios G. Liakos ◽

Emanuel D. Simandiras

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structural Properties ◽

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 ◽

Cited By ~ 15

Author(s):

S. Wilson

Keyword(s):

Electronic Structure ◽

Cell Model ◽

Electronic Structure Calculations ◽

Basis Sets ◽

Molecular Electronic ◽

Molecular Systems ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals

International Journal of Quantum Chemistry ◽

10.1002/qua.560380302 ◽

1990 ◽

Vol 38 (3) ◽

pp. 383-388

Author(s):

A. B. Kovrikov

Keyword(s):

Electronic Structure ◽

Local Symmetry ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Structure Calculations

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