emrebjk - 23-11-2006 at 03:00
Hi all
I'm trying to learn gaussian. Is there anyone who has a manual of gaussian or some examples about gaussian. I need anything about that. thanx
_1v4_ - 23-11-2006 at 06:20
Try http://www.gaussian.com/g_ur/g03mantop.htm if that's what u mean 
that's an
online manual.
Or maybe this might help u http://www.gaussianprocess.org/
Hope it helps 
emrebjk - 23-11-2006 at 07:45
how can we calculate binding constans with using gaussian or hyperchem or spartan v.s.
Sauron - 24-12-2006 at 03:38
You might also want to consider
MOPAC from the free ported Version 6 to the various less than free Fujitsu-owned later versions which have a GUI
AMPAC 8 from Semichem, originally developed in parallel with MOPAC both at Prof. Michael Dewar's group at UT Austin.
CODESSA also sold by Semichem, a QSPR package that one can use to predict physical, chemical, and other properties of substances solely from structure
- even substances never yet prepared. (Note: you do have some work to do before that can happen.) Basically you make AMPAC or MOPAC or Gaussian input
files for a succient set of compounds whose relevant properties are known. You develop a QSPR model using those. When you are satisfied with the
robustness of your model you run an unknown molecule input file through the same MO front end and then run the output file through your model in
CODESSA. For at least some properties (especially b.p., density, critical temperature, refractive index) rather good predictions can be obtained with
sigmas no worse than typical experimental deviations found across the literature. Great fun once you have put in the effort to build and test your
model.