(Q58739071)

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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

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scholarly article

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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies (English)

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density functional theory

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based on heuristic

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Jan M.L. Martin

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Jan M.L. Martin

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author name string

Jamal El-Yazal

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Jean-Pierre François

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publication date

20 December 1995

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Molecular Physics

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86

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6

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1437-1450

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Inhomogeneous Electron Gas

1 reference

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

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A new mixing of Hartree–Fock and local density‐functional theories

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Self-Consistent Equations Including Exchange and Correlation Effects

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Accurate and simple analytic representation of the electron-gas correlation energy

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On the performance of correlation consistent basis sets for the calculation of total atomization energies, geometries, and harmonic frequencies

1 reference

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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

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A fifth-order perturbation comparison of electron correlation theories

1 reference

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Comparison of coupled‐cluster methods which include the effects of connected triple excitations

1 reference

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Basis set convergence for geometry and harmonic frequencies. Are h functions enough?

1 reference

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

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Fourier transform spectra of overtone bands of HCN from 5400 to 15100 cm−1

1 reference

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Spectroscopy and intramolecular dynamics of highly excited vibrational states of NH3

1 reference

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The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations

1 reference

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Identifiers

10.1080/00268979500102841

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