Collect. Czech. Chem. Commun. 1980, 45, 3283-3286

A simple way of calculation of spin densities from RHF wave function

Jozef Tiňoa, Viliam Klimoa and Michael M. Mestechkinb

a Institute of Polymers, Slovak Academy of Sciences, 809 34 Bratislava, Czechoslovakia
b Institute of Physical and Organic Chemistry, Ukrainian Academy of Sciences, 340 048 Donetsk, U.S.S.R.


From study of non-stability of the RHF method a formula has been derived for addition of the spin-polarization component to the RHF spin densities. Spin densities of several radicals have been calculated by the INDO method. The results are compared with those of RHF CI and PUHF, the agreement being very good.