(d) Perhaps the quickest way to get information on a specific molecule is from
this specific site:
NIST chemistry webbook. Options for specifying molecule include formula,
name, reaction, structure, energetics property (e.g. ionization energy, acidity).
http://webbook.nist.gov/chemistry/
(e) Density functionals from the Truhlar group
This may help one to cope with the plethora of acronyms of DFT functionals.
http://comp.chem.umn.edu/info/dft.htm- From the Chemistry Biology Pharmacy Information Center, ETH, Zurich
A long list of information and websites connected with computational chemistry.
Leads to information on methods and software.
http://www.infochembio.ethz.ch/links/en/theochem_computer.html - The Cambridge Crystallographic data Centre; contains the Cambridge Structural
Database, which has X-ray or neutron diffraction structures of more than
500,000 compounds. Useful for comparing experimental and calculated struc-
ture, and obtaining “guess” structures to initiate an optimization.
http://www.ccdc.cam.ac.uk/ - This site allows one to select a basis set for a molecule (“391 published basis
sets”), or for particular atoms in a molecule, and provides options of the format
for various programs. Useful when the program being used lacks that particular
basis set. A minor problem is that Gaussian requires its “outsider” basis sets to
start with the element symbol, not the string of asterisks given here.
http://bse.pnl.gov/bse - Another basis set site (cf. 5 above): Pacific Northwest National Lab
http://www.emsl.pnl.gov/forms/basisform.html
9.3 Software and Hardware.................................................
9.3.1 Software..........................................................
These programs (“software suites”) and others are described in more detail in
the book by Young, above (albeit as of ca. 2001), and in a comprehensive list
on Wikipedia (below). These sources should be consulted for more information.
I mention here some that are particularly useful in a general-purpose sense, and
some more specialized programs that handle advanced methods which cannot
be implemented, or well-implemented, in more “general” programs. Some of the
programs do not have their own input/output GUI (graphical user interface). Many
of these can be found conveniently from a rather extensive list on Wikipedia, which
describes the program and gives quick access to its website by http etc.
http://en.wikipedia.org/wiki/Category:Computational_chemistry_software
The list here is alphabetical.
9.3 Software and Hardware 577