9.3.1.1 A
ACES III(Advanced Concepts in Electronic Structure)
http://www.qtp.ufl.edu/Aces2/
An ab initio program for high-level jobs. Particularly recommended for
CCSD(T) optimizationsþfrequencies, which latter are perhaps the most reliable
calculations that can currently be done routinely on molecules of up to moderate
size (up to about ten heavy atoms). CCSD(T) optimizations and frequencies tend to
be considerably slower with some other programs, if available at all. Available for
UNIX workstations and supercomputers. Evidently lacks its own GUI.
AMPAC Austin method package; cf. AM1. Marketed by Semichem Inc.
http://www.semichem.com/default.php
A semiempirical suite of programs. SeeChapter 6.
9.3.1.2 G
GAMESS(General Atomic and Molecular Electronic Structure System)
http://www.msg.ameslab.gov/GAMESS/
A fairly general-purpose computational chemistry suite: semiempirical and ab
initio. Not as many options as GAUSSIAN (below) but free. Versions are available
for PCs, Macs, UNIX workstations and supercomputers. Lacks its own GUI.
GAUSSIAN(After the Gaussian functions of ab initio computations)
http://www.gaussian.com/
A general-purpose computational chemistry suite. Possibly the most widely used
computational chemistry program. Actually a suite of programs with MM
(AMBER, DREIDING, UFF), ab initio, semiempirical (CNDO, INDO, MINDO/3,
MNDO, AM1, PM3) and DFT, and most of the usual high-level corelated ab initio
methods. Some molecular dynamics is available. Most methods are available
simply by keywords. There is a large number of basis sets and functionals. Elec-
tronically excited states can be calculated. GAUSSIAN has appeared in improved
versions every few years from 1970 (...G92, G94, G98...). The latest version
(January 2010) is G 09; somewhat minor revisions appear frequently. GAUSSIAN
is available in versions for PCs running under Windows and LINUX, and for UNIX
workstations and supercomputers. The program itself does not have an integrated
GUI (one bundled with the actual computing module), but there are several
graphics programs for creating input files and for viewing the results of calcula-
tions. GaussView (latest version GaussView 5), expressly designed for GAUSS-
IAN, is highly recommended as the solution to all GAUSSIAN graphics problems.
9.3.1.3 H
HyperChem
http://www.hyper.com/
578 9 Selected Literature Highlights, Books, Websites, Software and Hardware