On the accuracy of the algebraic approximation in molecular electronic structure calculations. III. Comparison of matrix Hartree-Fock and numerical Hartree-Fock calculations for the ground state of the nitrogen molecule

Nitrogen Molecule ◽

Molecular Electronic ◽

Hartree Fock ◽

Algebraic Approximation ◽

On the accuracy of the algebraic approximation in molecular electronic structure calculations: V. Electron correlation in the ground state of the nitrogen molecule

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/29/12/009 ◽

1996 ◽

Vol 29 (12) ◽

pp. 2425-2451 ◽

Cited By ~ 32

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Electronic Structure ◽

Electron Correlation ◽

Ground State ◽

Nitrogen Molecule ◽

Molecular Electronic ◽

Algebraic Approximation ◽

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VI. Matrix Hartree - Fock and many-body perturbation theory calculations for the ground state of the water molecule

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/29/24/009 ◽

1996 ◽

Vol 29 (24) ◽

pp. 6009-6029 ◽

Cited By ~ 31

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Many Body ◽

Molecular Electronic ◽

Hartree Fock ◽

Algebraic Approximation ◽

Many Body Perturbation Theory ◽

On the accuracy of the algebraic approximation in molecular electronic structure calculations. IV. An application to a polyatomic molecule: the CO2molecule in the Hartree-Fock approximation

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/28/18/005 ◽

1995 ◽

Vol 28 (18) ◽

pp. 4007-4013 ◽

Cited By ~ 16

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Electronic Structure ◽

Polyatomic Molecule ◽

Molecular Electronic ◽

Hartree Fock ◽

Algebraic Approximation ◽

On the accuracy of the algebraic approximation in molecular electronic structure calculations. II. Comparison of diatomic molecule self-consistent field calculations using basis sets of elliptical functions with fully numerical Hartree-Fock studies

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/23/14/009 ◽

1990 ◽

Vol 23 (14) ◽

pp. 2205-2213 ◽

Cited By ~ 17

Author(s):

J W Thompson ◽

S Wilson

Keyword(s):

Basis Sets ◽

Molecular Electronic ◽

Hartree Fock ◽

Consistent Field ◽

Algebraic Approximation ◽

Self Consistent ◽

Self Consistent Field ◽

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 ◽

Cited By ~ 57

Author(s):

B H Wells ◽

S Wilson

Keyword(s):

Electronic Structure ◽

Basis Sets ◽

Molecular Electronic ◽

Gaussian Type ◽

Algebraic Approximation ◽

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VIII. Matrix Hartree-Fock and many-body perturbation theory applied to a negative molecular ion

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/32/9/310 ◽

1999 ◽

Vol 32 (9) ◽

pp. 2195-2202 ◽

Cited By ~ 2

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Perturbation Theory ◽

Many Body ◽

Molecular Electronic ◽

Hartree Fock ◽

Algebraic Approximation ◽

Many Body Perturbation Theory ◽

Negative Molecular Ion ◽

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 ◽

Basis Sets ◽

Molecular Electronic ◽

Gaussian Functions ◽

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 ◽

Basis Sets ◽

Molecular Electronic ◽

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

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

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 ◽

Molecular Electronic ◽

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 ◽

Molecular Electronic ◽