International Journal of Quantum Chemistry: Vol 45, No 1

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International Journal of Quantum Chemistry: Volume 45, Issue 1

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International journal of quantum chemistry—a journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology. Editorial—program and policies

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Computation of auxiliary functions in STO molecular integrals up to arbitrary accuracy. I. evaluation of incomplete gamma function E_n(x) by forward recursion

X–NO₂ rotational energy barriers: Local density functional calculations

Benchmark values for two-center Coulomb integrals over slater-type orbitals

The C²-DIIS convergence acceleration algorithm

To(Γ) phonons in GaAs under uniaxial strain

Ab initio study of low-lying electronic states of the FNO₂ molecule

Multiple time scale Hartree–Fock molecular dynamics

Variational principle for transition matrix

Hylleraas–CI with linked correlation terms

AM1 calculation of hydration to aldehyde group in nitro-substituted benzaldehydes

Closure property for free electrons

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 45, Issue 1

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Editorial

International journal of quantum chemistry—a journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology. Editorial—program and policies

Articles

Computation of auxiliary functions in STO molecular integrals up to arbitrary accuracy. I. evaluation of incomplete gamma function En(x) by forward recursion

X–NO2 rotational energy barriers: Local density functional calculations

Benchmark values for two-center Coulomb integrals over slater-type orbitals

The C2-DIIS convergence acceleration algorithm

To(Γ) phonons in GaAs under uniaxial strain

Ab initio study of low-lying electronic states of the FNO2 molecule

Multiple time scale Hartree–Fock molecular dynamics

Variational principle for transition matrix

Hylleraas–CI with linked correlation terms

AM1 calculation of hydration to aldehyde group in nitro-substituted benzaldehydes

Closure property for free electrons

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Computation of auxiliary functions in STO molecular integrals up to arbitrary accuracy. I. evaluation of incomplete gamma function E_n(x) by forward recursion

X–NO₂ rotational energy barriers: Local density functional calculations

The C²-DIIS convergence acceleration algorithm

Ab initio study of low-lying electronic states of the FNO₂ molecule