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

J Kobus; D Moncrieff; S Wilson

doi:10.1088/0953-4075/37/3/004

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 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 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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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 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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A comparison of finite difference and finite basis set Hartree-Fock calculations for the ground state potential energy curve of CO

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/27/21/008 ◽

1994 ◽

Vol 27 (21) ◽

pp. 5139-5147 ◽

Cited By ~ 43

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Potential Energy ◽

Ground State ◽

Potential Energy Curve ◽

Finite Basis ◽

Basis Set ◽

Energy Curve ◽

Hartree Fock ◽

State Potential

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A comparison of finite basis set and finite difference Hartree-Fock calculations for the InF and TlF molecules

Molecular Physics ◽

10.1080/002689798168736 ◽

1998 ◽

Vol 93 (5) ◽

pp. 713-725 ◽

Cited By ~ 5

Author(s):

D. MONCRIEFF ◽

J. KOBUS ◽

S. WILSON

Keyword(s):

Finite Difference ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X 2 Sigma + ) molecules BeF, MgF, CaF and Srf

Molecular Physics ◽

10.1080/002689700162397 ◽

2000 ◽

Vol 98 (7) ◽

pp. 401-407 ◽

Cited By ~ 3

Author(s):

J. Kobus, D. Moncrieff, S. Wilson

Keyword(s):

Finite Difference ◽

Open Shell ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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A comparison of finite basis set and finite difference Hartree-Fock calculations for the BF, AlF and GaF molecules

Molecular Physics ◽

10.1080/00268979500102761 ◽

1995 ◽

Vol 86 (6) ◽

pp. 1315-1330 ◽

Cited By ~ 37

Author(s):

J. Kobus ◽

D. Moncrieff ◽

S. Wilson

Keyword(s):

Finite Difference ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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A comparison of finite basis set and finite difference Hartree—Fock calculations for the open-shell (X2Σ+) molecules BaF and YbF

Molecular Physics ◽

10.1080/00268970110090520 ◽

2002 ◽

Vol 100 (4) ◽

pp. 499-508 ◽

Cited By ~ 2

Author(s):

J. KOBUS ◽

D. MONCRIEFF ◽

S. WILSON

Keyword(s):

Finite Difference ◽

Open Shell ◽

Finite Basis ◽

Basis Set ◽

Hartree Fock

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