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661. GTA91: General Topological Analysis Program

by S. J. Zheng, Department of Chemistry, Hebei Teachers College, Schijiazhuang, Peoples Republic of China 050091

This package consists of a series of programs for analyzing wavefunctions produced by Ab Initio systems and plotting results. The primary programs in this package are

ANAL: This program calculates

1. electronic density at a point
2. the Laplacian at a point
3. searching the saddle point of a surface
4. searching the saddle point of a Laplace surface
5. topological analysis for a saddle point

TRS: This program prepares data files for ANAL based on input files from Ab Initio systems.

NOTE:This system was originally tested for use on a PC, but was successfully tested on an RS/6000. Lines of Code: 3533 FORTRAN 77 (IBM RS/6000, SUN, PCs, etc.)



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