Analytic and Variational Xα in the Slater−Roothaan Method
- 31 October 2003
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 107 (47), 10082-10089
- https://doi.org/10.1021/jp0221789
Abstract
No abstract availableThis publication has 65 references indexed in Scilit:
- From molecules to solids with the DMol3 approachThe Journal of Chemical Physics, 2000
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Local density functional electronic structures of three stable icosahedral fullerenesThe Journal of Physical Chemistry, 1991
- Numerical recipes: the art of scientific computingAnalytica Chimica Acta, 1987
- Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculationsPhysical Review A, 1982
- BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO methodComputer Physics Communications, 1978
- A new computational approach to Slater’s SCF–Xα equationThe Journal of Chemical Physics, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951