Molecular mechanics with QEq-CS (charge equilibration method generalized for charge separation system)

Ln this article we put forward an idea to find a crossing point of a photoi nduced electron transfer reaction of a large system such as a photosyntheti c reaction center. The system requires describing the energy by Molecular M echanics (MM) with the charge equilibration method generalized for a charge separation system (QEq-CS). The QEq-CS determines atomic charges on system circumstances, and reproduces ab initio results. A combination of MM with QEq-CS and the Koga-Morokuma scheme shows the useful applications to two te st cases consisting of three benzene molecules. (C) 1999 Elsevier Science B .V. All rights reserved.