Investigation of LCAO approximation for diatomic molecules in Hartree-Fock method

Journal of Physics Conference Series ◽

10.1088/1742-6596/1698/1/012033 ◽

2020 ◽

Vol 1698 ◽

pp. 012033

Author(s):

A. V. Mitin ◽

V. A. Bityurin ◽

A. N. Bocharov

Keyword(s):

Diatomic Molecules ◽

Hartree Fock ◽

Lcao Approximation

Download Full-text

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 ◽

Author(s):

Jacek Kobus ◽

Leif Laaksonen ◽

Dage Sundholm

Keyword(s):

Diatomic Molecules ◽

Download Full-text

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 ◽

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

Download Full-text

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 ◽

Author(s):

A. D. McLean

Keyword(s):

Diatomic Molecules ◽

Spectroscopic Constants ◽

Download Full-text

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 ◽

Author(s):

A. Rozendaal ◽

P. Ros

Keyword(s):

Diatomic Molecules ◽

Hartree Fock ◽

Scf Calculations

Download Full-text

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 ◽

Download Full-text

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

Download Full-text

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

Download Full-text

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 ◽

Author(s):

Jacek Kobus

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Download Full-text

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 ◽

Author(s):

G. Das ◽

Arnold C. Wahl

Keyword(s):

General Theory ◽

Diatomic Molecules ◽

Download Full-text

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 ◽

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 ◽

Download Full-text