Correlation energies in the isoelectronic series of He, Li, Be and Ne

Antonio Rizzo; Enrico Clementi; Masahiro Sekiya

doi:10.1016/0009-2614(91)85087-D

Chemical Physics Letters

Paper

01 Mar 1991

Correlation energies in the isoelectronic series of He, Li, Be and Ne

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Abstract

The correlation energy is computed for the neutral ground-state atoms and selected ions of the two, three, four and ten electron isoelectronic series. We perform large-scale configuration-interaction calculations using extended basis sets of spherical Gaussian-type orbitals (GTOs), from s to i functions. © 1991.

Paper

Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54

Caria Roetti, Enrico Clementi

The Journal of Chemical Physics

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Roothaan-Hartree-Fock atomic wavefunctions. Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z≤54

Enrico Clementi, Carla Roetti

Atomic Data and Nuclear Data Tables

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Study of the electronic structure of molecules. XIV. Point charge perturbation on periodic systems

Enrico Clementi

The Journal of Chemical Physics

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Study of the electronic structure of molecules. VIII. All-electron SCF wavefunctions for pyridine positive ion, ²A₂

Enrico Clementi

The Journal of Chemical Physics

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Abstract

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Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54

Roothaan-Hartree-Fock atomic wavefunctions. Basis functions and their coefficients for ground and certain excited states of neutral and ionized atoms, Z≤54

Study of the electronic structure of molecules. XIV. Point charge perturbation on periodic systems

Study of the electronic structure of molecules. VIII. All-electron SCF wavefunctions for pyridine positive ion, 2A2

Study of the electronic structure of molecules. VIII. All-electron SCF wavefunctions for pyridine positive ion, ²A₂