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Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

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Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals (English)

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David J. Tozer

2

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Giuseppina Menconi

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1

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publication date

July 2002

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published in

Chemical Physics Letters

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volume

360

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issue

1-2

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page(s)

38-46

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Self-Consistent Equations Including Exchange and Correlation Effects

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7 January 2021

Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials

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7 January 2021

Development and assessment of new exchange-correlation functionals

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7 January 2021

Emphasizing the exchange-correlation potential in functional development

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7 January 2021

A new parametrization of exchange–correlation generalized gradient approximation functionals

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From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies

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Generalized Gradient Approximation Made Simple

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Density-functional thermochemistry. III. The role of exact exchange

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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Rationale for mixing exact exchange with density functional approximations

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7 January 2021

The Molecular Constants and Potential Energy Curve of the Ground State X1Sigma+ in KLi

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Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms

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Optimized Lieb-Oxford bound for the exchange-correlation energy

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7 January 2021

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10.1016/S0009-2614(02)00787-X

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(Q60211028)

Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

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