A MULTIDIMENSIONAL DRIVER FOR QUANTUM CHEMISTRY PROGRAM MOPAC

摘要

A method has been developed that is able to control multidimensional linear driving along potential energy hypersurfaces. All the internal coordinates, bond lengths, angles, and dihedral angles may be driven. The method serves for providing fast starting inspection of reaction and conformational pathways, as well as for the estimation of transition states. The method has been implemented as a part of the semiempirical quantum chemistry program MOPAC. It is activated y the key word DRIVER. The method has been tested on the Diels-Alder reaction of ethene and butadiene. Also some examples On t-butyl halides are discussed. Copyright.