21.2 Where can I find a free modelling program? (Molecular and Structural Modelling)
Description
This article is from the Chemistry FAQ, by Bruce Hamilton B.Hamilton@irl.cri.nz with numerous contributions by others.
21.2 Where can I find a free modelling program? (Molecular and Structural Modelling)
The single best place for public domain modelling software
is probably the anonymous FTP server at ccl.osc.edu in the directory
pub/chemistry/software. "ccl" stands for "computational chemistry
list server" and is a list frequented mostly by professional
computational chemistry researchers. This machine contains their
archives with quite a bit of information as well as software.
For work stations and larger, the program GAMESS (General Atomic
and Molecular Electronic Structure System) can be obtained as source
code from Mike Schmidt at mike@si.fi.ameslab.gov GAMESS is a quantum
mechanics, ab initio and semi-empirical program. It is powerful. but
not trivial to learn how to use.
The COLUMBUS program for work stations and larger can be obtained
by anonymous FTP from ftp.itc.univie.ac.at It is a HF, MCSCF and
multi-reference CI program. This is probably the most difficult program
to use that is in use today since it requires the user to input EVERY
detail manually. However, because you control everything there are some
calculations that can only be done with COLUMBUS.
CACAO is an extended Huckel program available by anonymous FTP
at cacao.issecc.fi.cnr.it
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