Numerical Hartree–Fock–Slater calculations on diatomic molecules: Addendum
- 1 April 1983
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (7) , 4787-4788
- https://doi.org/10.1063/1.445285
Abstract
A completely numerical method for the computation of Hartree–Fock–Slater wave functions in diatomic systems has been previously reported and applied to the calculation of dissociation energies for selected first-row molecules. The previous results were obtained using spin-restricted orbitals. In this note, the results of new, fully spin-unrestricted calculations are presented.Keywords
This publication has 3 references indexed in Scilit:
- A comment on ‘‘Numerical Hartree–Fock–Slater calculations on diatomic molecules’’ by A. D. BeckeThe Journal of Chemical Physics, 1983
- Numerical Hartree–Fock–Slater calculations on diatomic moleculesThe Journal of Chemical Physics, 1982
- On first-row diatomic molecules and local density modelsThe Journal of Chemical Physics, 1979