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

A. D. McLean

doi:10.1063/1.1724878

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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Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

Physical Review A ◽

10.1103/physreva.45.4407 ◽

1992 ◽

Vol 45 (7) ◽

pp. 4407-4420 ◽

Cited By ~ 22

Author(s):

José M. Pérez-Jordá ◽

Emilio San-Fabián ◽

Federico Moscardó

Keyword(s):

Potential Energy ◽

Correlation Energy ◽

Diatomic Molecules ◽

Valence Bond ◽

Potential Energy Curves ◽

Spectroscopic Constants ◽

Energy Functionals ◽

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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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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Vibrational smearing of deformation densities in diatomic molecules. An application of Hartree–Fock–Slater SCF calculations

Acta Crystallographica Section A ◽

10.1107/s056773948200076x ◽

1982 ◽

Vol 38 (3) ◽

pp. 372-377 ◽

Cited By ~ 4

Author(s):

A. Rozendaal ◽

P. Ros

Keyword(s):

Diatomic Molecules ◽

Hartree Fock ◽

Scf Calculations

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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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A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules

Journal of Computational Physics ◽

10.1016/0021-9991(91)90202-v ◽

1991 ◽

Vol 93 (2) ◽

pp. 486

Author(s):

Kjell Davstad

Keyword(s):

Numerical Solution ◽

Diatomic Molecules ◽

Residual Method ◽

Hartree Fock ◽

Conjugate Residual

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Decoupled Hartree-Fock methods. II. Calculation of the potential curves of diatomic molecules

International Journal of Quantum Chemistry ◽

10.1002/qua.560070312 ◽

1973 ◽

Vol 7 (3) ◽

pp. 569-581

Author(s):

G. Náray-Szabó

Keyword(s):

Diatomic Molecules ◽

Hartree Fock ◽

Potential Curves

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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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Extended Hartree—Fock Wavefunctions: General Theory of Optimized‐Valence Configurations and Its Application to Diatomic Molecules

The Journal of Chemical Physics ◽

10.1063/1.1712318 ◽

1967 ◽

Vol 47 (8) ◽

pp. 2934-2942 ◽

Cited By ~ 60

Author(s):

G. Das ◽

Arnold C. Wahl

Keyword(s):

General Theory ◽

Diatomic Molecules ◽

Hartree Fock

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A comparative post-Hartree–Fock and density functional theory study of monochalcogenide diatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.05.018 ◽

2008 ◽

Vol 863 (1-3) ◽

pp. 79-83 ◽

Cited By ~ 7

Author(s):

Mâamar Rekhis ◽

Ourida Ouamerali ◽

Laurent Joubert ◽

Vincent Tognetti ◽

Carlo Adamo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Diatomic Molecules ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock

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