A MULTIDIMENSIONAL DRIVER FOR QUANTUM-CHEMISTRY PROGRAM MOPAC

A method has been developed that is able to control multidimensional l inear driving along potential energy hypersurfaces. All the internal c oordinates, bond lengths, angles, and dihedral angles may be driven. T he method serves for providing fast starting inspection of reaction an d conformational pathways, as well as for the estimation of transition states. The method has been implemented as a part of the semiempirica l quantum chemistry program MOPAC. It is activated by the key word DRI VER. The method has been tested on the Diels-Alder reaction of ethene and butadiene. Also some examples on t-butyl halides are discussed. Co pyright (C) 1996 Elsevier Science Ltd