Asymptotic behavior of the average local ionization energy in finite basis sets

The Journal of Chemical Physics ◽

10.1063/5.0023459 ◽

2020 ◽

Vol 153 (13) ◽

pp. 134109

Author(s):

Amer M. El-Samman ◽

Viktor N. Staroverov

Keyword(s):

Asymptotic Behavior ◽

Ionization Energy ◽

Finite Basis ◽

Average Local Ionization Energy

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Application of B-splines finite basis sets to relativistic two-photon decay rates of $\mathsf{2s}$ level in hydrogenic ions

The European Physical Journal D ◽

10.1007/s100530050147 ◽

1998 ◽

Vol 3 (1) ◽

pp. 43-52 ◽

Author(s):

J.P. Santos ◽

F. Parente ◽

P. Indelicato

Keyword(s):

Finite Basis ◽

Decay Rates ◽

B Splines ◽

Photon Decay ◽

Hydrogenic Ions

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Identifying the Most Energetic Electrons in a Molecule: The Highest Occupied Molecular Orbital and the Average Local Ionization Energy

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113192 ◽

2021 ◽

pp. 113192

Author(s):

Felipe A. Bulat ◽

Jane S. Murray ◽

Peter Politzer

Keyword(s):

Molecular Orbital ◽

Ionization Energy ◽

Energetic Electrons ◽

Highest Occupied Molecular Orbital ◽

Average Local Ionization Energy

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Finite basis sets for the Dirac equation constructed fromBsplines

Physical Review A ◽

10.1103/physreva.37.307 ◽

1988 ◽

Vol 37 (2) ◽

pp. 307-315 ◽

Author(s):

W. R. Johnson ◽

S. A. Blundell ◽

J. Sapirstein

Keyword(s):

Dirac Equation ◽

Finite Basis ◽

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Gauge origin independence in finite basis sets and perturbation theory

Chemical Physics Letters ◽

10.1016/j.cplett.2017.05.003 ◽

2017 ◽

Vol 683 ◽

pp. 536-542 ◽

Author(s):

Lasse Kragh Sørensen ◽

Roland Lindh ◽

Marcus Lundberg

Keyword(s):

Perturbation Theory ◽

Finite Basis ◽

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Average local ionization energy generalized to correlated wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.4893424 ◽

2014 ◽

Vol 141 (8) ◽

pp. 084107 ◽

Author(s):

Ilya G. Ryabinkin ◽

Viktor N. Staroverov

Keyword(s):

Ionization Energy ◽

Average Local Ionization Energy

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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 ◽

Author(s):

J Kobus ◽

D Moncrieff ◽

S Wilson

Keyword(s):

Finite Difference ◽

Diatomic Molecules ◽

Finite Basis ◽

Basis Set ◽

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Nonanalyticity of the optimized effective potential with finite basis sets

Physical Review A ◽

10.1103/physreva.85.052508 ◽

2012 ◽

Vol 85 (5) ◽

Author(s):

Nikitas I. Gidopoulos ◽

Nektarios N. Lathiotakis

Keyword(s):

Effective Potential ◽

Finite Basis ◽

Optimized Effective Potential

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One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

Physics Reports ◽

10.1016/j.physrep.2019.01.010 ◽

2019 ◽

Vol 806 ◽

pp. 1-47 ◽

Author(s):

Klaas J.H. Giesbertz ◽

Michael Ruggenthaler

Keyword(s):

Density Matrix ◽

Elevated Temperatures ◽

Finite Basis ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation

Problem Solving in Computational Molecular Science ◽

10.1007/978-94-009-0039-4_4 ◽

1997 ◽

pp. 109-158 ◽

Author(s):

S. Wilson

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Finite Basis ◽

Ab Initio Methods ◽

Molecular Electronic ◽

Algebraic Approximation ◽

Molecular Electronic Structure

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Solution of theg-Hartree coupled-cluster equations by finite basis sets

Physical Review A ◽

10.1103/physreva.40.6188 ◽

1989 ◽

Vol 40 (11) ◽

pp. 6188-6194 ◽

Author(s):

T. Millack

Keyword(s):

Finite Basis ◽

Coupled Cluster

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