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

Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies

Enrico Clementi, Anne Routh

International Journal of Quantum Chemistry

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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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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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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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Abstract

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Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies

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