This page links to various informational WWW sites. It is
not
meant to be an endorsement of any software package, free or commercial,
by NERMMW or its staff or sponsors, or by UMass. This merely meant
to let you browse at sites where information is available that may be useful
to you, the reader, in considering options for computational chemistry.
A small but useful freeware graphic molecule imaging program.
The Chemsite
software package is very reasonably priced, and has a lot of options usually
associated with much more pricy packages. A free demo is also downloadable
here.
An interesting alternative to RasMol is PCMolecule
Infochem Ltd, UK distributors
of software for molecular modeling, chemical inventory, chromatography,
and spectroscopy, have multiple computational moldeling software packages
available, including an ab initio / DFT package called Q-Chem.
A freebie similar in spirit to RasMol is the MolView
program
for Macintosh computers.
Drawing, Visualization, and Computational software (ChemOffice suite),
and a variety of add-on capabilites such as database and spectral prediction.
Similar in spirit to Softshell and Microsimulations software.
Visualization and Hückel MO software (ChemIntosh and ChemWindows
suites), as well as many other optional programs. Similar in spirit to
the ChemOffice and Microsimulations suites of programs.
Drawing, visualization, and optimization programs (UFF+MM3) that are
linked together, and have some Isis-Draw (MDL) compatibility, also. Similar
in spirit to ChemOffice and the Softshell suites of programs. Also includes
the Alchemy computational chemistry software.
A graphically interfaced program for molecule building and electronic/geometric
properties evaluation (force field, semiempirical, ab initio SCF and post
SCF).
A heavy-duty high-quality graphics program for molecule, polymer, biomolecule,
and crystal building, visualization, and electronic structure evaluation.
See also the MSI WWW document about their Weblab
software.
CaChe (by Fujitsu):
This, 2001 Fujitsu version of the much-used CaChe software packages includes
new MOPAC engines (see the older link below for some extra information),
and has often been considered one of the strong packages for inorganic
chemistry molecular modeling.
One of the most used semiempirical MO programs (J. J. P. Stewart group;
non-graphical, though). The development version MOPAC
7.0 is obtained through QCPE (see below). The MOPAC 93 version comes
from Fujitsu. To order from QCPE it is best to call them, but first look
at their searchable index at QCPE.
For details, see excerpts from the MOPAC
93 Manual or the MOPAC
7.0 Manual. Definitely read
the summaries of the MOPAC project written by J.J.P. Stewart himself. Most
recently, CaChe group is selling a Windows MOPAC. See its
WWW
site! There is even a MOPAC
users group!
Evolutionary parallel (M. J. S. Dewar group) track to MOPAC, with graphical
interface. This program is evolving into various areas (e.g., CODESSA)
of semiempirical computational chemistry. Newer implementations beyond
AM1 (e.g., SAM1) and a nice graphical interface are part of the Semichem
AMPAC package.
Useful Link Summary Pages
to Computational Chemistry Software.
The Quantum Chemistry Program
Exchange, or QCPE.
A searchable index of QCPE software is available, This organization
was the original place to get software, and is well worth supporting.