Abstract: | A method is proposed for fragment calculation of electronic structures of polyatomic molecules in the ground state. The wave
function of a molecule in the ground state in single-determinantal representation of a closed shell is employed. The concise
formulation allows efficient calculation of the electronic structures of polyatomic molecules taking into account possible
charge transfer between interacting molecular fragments.
V.I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 36, No. 3, pp. 387–394, May–June, 1995.
Translated by I. Izvekova |