Hi Matthew,
You are absolutely correct in that the old adage still applies,
garbage in equals garbage out. There is no substitute for knowing what you
are doing. On the other hand, the great increases in computer power have made
what was a nearly intractable problem much more
Hi Scott,
I have been dabbling in DFT for a while. There are many free packages
around, but if you would like to model XAFS as well, I would suggest an all
electron code for accuracy (such as Wien2K). For general purposes, I am also
using VASP and CASTEP. The former uses projector
Hi Scott,
Gaussian is a pretty solid program. The input files are easy to write, and
it's popularity make it easy to find support. It is a commercial product,
though, which can be a problem if your on a tight budget.
Several years back, I tried Gamess, which worked fine. Its biggest drawback
for
