HIGH SPEED OPEN SHELL ELECTRONIC STATE CALCULATION METHOD OF MACROMOLECULE

摘要

PPROBLEM 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. PSOLUTION: It is noticed that the spin status of a molecule is derived from electronic density distribution and 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, electronic density distribution and electronic density distribution of all the molecules are reconfigured without contradiction from electronic density distribution and electronic density distribution of the partial molecule and open-shell electronic states of all the molecules are accurately calculated at high speed. PCOPYRIGHT: (C)2009,JPO&INPIT