Fragment calculation of electronic structures of polyatomic molecules in the ground state. II. A method of delocalized states of fragments

A fragment method is proposed to calculate the electronic structures of polyatomic molecules in the ground state. Localization and delocalization of the electronic states of molecular fragments are calculated simultaneously. The compact formulation of the method allows algorithmically efficient calculations of the electronic structures of interacting molecular fragments as well as of the whole molecules. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 36, No. 3, pp. 395–400, May–June, 1995. Translated by I. Izvekova