** Visit Semichem at ACS **
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* Come and Visit Semichem in Booth 1328 in New Orleans! *
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Semichem will be showing AMPAC 5.1 with Graphical User Interface and
our new QSAR offering, CODESSA.
CODESSA is a state-of-the-art QSAR/QSPR program that will allow you
to extract descriptor data directly from your AMPAC files. CODESSA
also computes many of the popular topological and reactivity indices
directly. CODESSA's statistical package automates correlation anal-
ysis and allows speedy and meanigful interpretation and development
of models to fit your specific needs. Spend your time thinking rather
than doing time-consuming and tedious clerical tasks! Make the right
choices the first time, integrating all of the knowledge available to
you.
AMPAC 5.1 with GUI has several new features including enhanced
support for GAUSSIAN file formats and increased speed and robustness
in the configuration interation (CI), geometry optimization and SCF
convergence sections. Also, AMPAC includes the SAM1 semiempirical
method, which explicitly treats d-orbitals. Current parameter sets
for SAM1 include the transition metals Cu and Fe. Ni, Ti, and Zn are
slated for release in the near future.
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DR. ANDREW HOLDER
President
Semichem, Inc. || Internet Addr: aholder &$at$& cctr.umkc.edu
7128 Summit || Phone Number: (913) 268-3271
Shawnee, KS, 66216 || FAX Number: (913) 268-3445
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