Suggestions from Solid-State Theory Regarding Molecular Calculations
- 15 November 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 43 (10), S228
- https://doi.org/10.1063/1.1701494
Abstract
It is suggested that one can simplify Hartree—Fock calculations on polyatomic molecules by using the free‐electron exchange correction, and by replacing the actual potential, Coulomb plus exchange, by a spherical potential for each atom, with a constant potential outside the spheres, as discussed by Eyges.Keywords
This publication has 5 references indexed in Scilit:
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- Energy Band Calculations by the Augmented Plane Wave MethodPublished by Elsevier ,1964
- Solution of Schrödinger Equation for a Particle Bound to More Than One Spherical PotentialPhysical Review B, 1958
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951
- Wave Functions in a Periodic PotentialPhysical Review B, 1937