A finite difference Hartree–Fock program for atoms and diatomic molecules

Jacek Kobus

doi:10.1016/j.cpc.2012.09.033

A finite difference Hartree–Fock program for atoms and diatomic molecules

Computer Physics Communications ◽

10.1016/j.cpc.2012.09.033 ◽

2013 ◽

Vol 184 (3) ◽

pp. 799-811 ◽

Cited By ~ 25

Author(s):

Jacek Kobus

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Hartree Fock

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Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/34/24/314 ◽

2001 ◽

Vol 34 (24) ◽

pp. 5127-5143 ◽

Cited By ~ 23

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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Electric properties of diatomic molecules: A comparison of finite basis set and finite difference Hartree-Fock calculations

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2004-4407 ◽

2004 ◽

Vol 4 (4) ◽

pp. 611-640

Author(s):

J. Kobus ◽

D. Moncrieff ◽

S. Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Electric Properties ◽

Basis Set ◽

Hartree Fock

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Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree–Fock calculations for diatomic molecules: II. Refinement of basis sets and grids for hyperpolarizability calculations

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/37/3/004 ◽

2004 ◽

Vol 37 (3) ◽

pp. 571-585 ◽

Cited By ~ 8

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

Basis Sets ◽

Hartree Fock

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Comparison of the electric moments obtained from finite basis set and finite-difference Hartree-Fock calculations for diatomic molecules

Physical Review A ◽

10.1103/physreva.62.062503 ◽

2000 ◽

Vol 62 (6) ◽

Cited By ~ 32

Author(s):

J. Kobus ◽

D. Moncrieff ◽

S. Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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A finite-difference solution of the Hartree-Fock equations for diatomic molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560090210 ◽

1975 ◽

Vol 9 (2) ◽

pp. 301-324 ◽

Cited By ~ 8

Author(s):

W. R. Fimple ◽

S. P. White

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Hartree Fock ◽

Finite Difference Solution ◽

Difference Solution

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Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree–Fock calculations for diatomic molecules: III. The ground states of N2, CO and BF

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/40/5/005 ◽

2007 ◽

Vol 40 (5) ◽

pp. 877-896 ◽

Cited By ~ 15

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Ground States ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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A numerical Hartree-Fock program for diatomic molecules

Computer Physics Communications ◽

10.1016/0010-4655(96)00098-7 ◽

1996 ◽

Vol 98 (3) ◽

pp. 346-358 ◽

Cited By ~ 115

Author(s):

Jacek Kobus ◽

Leif Laaksonen ◽

Dage Sundholm

Keyword(s):

Diatomic Molecules ◽

Hartree Fock

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Accuracy of Computed Spectroscopic Constants from Hartree—Fock Wavefunctions for Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1724878 ◽

1964 ◽

Vol 40 (1) ◽

pp. 243-244 ◽

Cited By ~ 19

Author(s):

A. D. McLean

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Hartree Fock

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A comparison of finite difference and finite basis set Hartree-Fock calculations for the N2molecule with finite nuclei

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/34/10/317 ◽

2001 ◽

Vol 34 (10) ◽

pp. 2045-2056 ◽

Cited By ~ 6

Author(s):

J Kobus ◽

H M Quiney ◽

S Wilson

Keyword(s):

Finite Difference ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock ◽

Finite Nuclei

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Distributed Gaussian basis sets: a comparison with finite difference Hartree–Fock calculations for potential energy curves of H2, LiH and BH

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/41/20/205102 ◽

2008 ◽

Vol 41 (20) ◽

pp. 205102 ◽

Cited By ~ 8

Author(s):

V N Glushkov ◽

J Kobus ◽

S Wilson

Keyword(s):

Finite Difference ◽

Potential Energy ◽

Potential Energy Curves ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Hartree Fock

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