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597. Location of Transition States in AMPAC and MOPAC Using
Eigenvector Following (EF)
by Jon Baker, Department of Chemistry, University of California, Irvine, California 92717; Frank Jensen, Department of Chemistry, Odense University, DK-5230 Odense M, Denmark; and Henry S. Rzepa and Anna Stebbings, Department of Chemistry, Imperial College, London SW7 2AY, England This package contains four separate pieces of software which can be used in conjunction with either AMPAC or MOPAC to implement an eigenvector-following algorithm of the type used in Ab Initio calculations. (This package is discussed in detail in the Brief Communications section of this issue.) The routine MNDO.FOR is intended to replace the main program of either AMPAC or MOPAC. Modified versions of the routines WRITE.FOR and WRTKEY.FOR which must be used are also supplied. The EF.FOR segment contains the actual implementation of the algorithm. FORTRAN 77 Lines of Code: 2700 |