Comment on ab initio calculation of spin densities in hydrocarbon radicals
- 1 April 1983
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (7) , 4785-4786
- https://doi.org/10.1063/1.445283
Abstract
An earlier calculation of hydrocarbon radical hyperfine coupling constants, using the spin-projected unrestricted Hartree Fock (PuHF) method is updated. Unprojected uHF calculations are performed for all the systems studied before. (AIP)Keywords
This publication has 3 references indexed in Scilit:
- Spin dependent properties of perturbed wave functions: An analytic comparison of the exact, UHF, and spin-projected UHF statesThe Journal of Chemical Physics, 1980
- A b i n i t i o calculation of spin densities in hydrocarbon radicalsThe Journal of Chemical Physics, 1979
- On the orbital theories in the spin-correlation problems. II. Unrestricted and spin-extended Hartree-Fock theoriesThe Journal of Chemical Physics, 1973