HIGH SPEED OPEN SHELL ELECTRONIC STATE CALCULATION METHOD OF MACROMOLECULE

PROBLEM TO BE SOLVED: To solve the problem that it is an important subject from both of academic and industrial points of view to install an open shell electronic state theory in a frame of a fragment molecular oribital method, and in its fragment division, it is difficult to determine a spin status of a partial molecule without contradiction. SOLUTION: It is noticed that the spin status of a molecule is derived from α electronic density distribution and β electronic density distribution. These electronic density distributions are determined by adopting a non-restricted Hartree-Fock method to description of an open-shell electronic status. Thus, the spin status of the partial molecule is determined. Algorithm of a fragment molecular orbital method is adopted to procedures for reconfiguring electronic density of all the molecules from electronic density of the partial molecule. Thus, α electronic density distribution and β electronic density distribution of all the molecules are reconfigured without contradiction from α electronic density distribution and β electronic density distribution of the partial molecule and open-shell electronic states of all the molecules are accurately calculated at high speed. COPYRIGHT: (C)2009,JPO&INPIT