MCSCF method in the calculation of spin density distributions

Abstract

The application of the MCSCF method to a number of radicals which have been extensively studied by other methods is investigated. The calculations are carried out within the framework of the Pariser-Parr-Pople approximation scheme for π-electron radicals. In view of the extra calculation involved in the MCSCF method compared to the UHF method with spin annihilation, it is concluded that the UHF method is sufficiently accurate for the radicals studied.