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AMPAC 4.0 with Graphical User Interface

AMPAC 4.0 with Graphical User Interface (GUI) in the latest release of the AMPAC series of programs. The program contains the MNDOC, AM1, MINDO/3 and MNDO semiempirical methods along with an extensive set of tools to study molecular structure and chemical reactions. AMPAC 4.0 exclusively features M.J.S. Dewer's new SAM1 semiempirical method, which includes an explicit description of d-orbitals. AMPAC 4.0 has many new features, including a GUI implemented under X-Windows/Motif for rapid input and interpretation of results; more rapid and reliable methods for geometry optimization and SCF convergence; the electrostatic potential (ESP) method for accurate atomic charges; Reed and Weinhold's natural bond order (NBO) population analysis method; an improved method for interpreting vibrational frequencies; more accurate and rapid configuration interaction (CI) calculations; an automated annealing prrocedure for locating multiple minima. Contact:

Andrew J. Holder
Semichem, Inc.
7204 Mullen
Shawnee, KS 66216 USA
Tel: 913-268-3271
Fax: 913-268-3445
E-mail: andy@semichem.com



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