CCL: MD software question.

 Sent to CCL by: John McKelvey []
You asked me some time ago about choice of basis sets for correlation calculations, and I have not answered. I do not have a good answer. I suppose there are the obvious things you already are aware of.. 6-31G[d], 6311[d,p]... etc, the SVxP[d,p,f..] from T'mole, couple-cluster basis sets, augmented basis sets, etc.. I am just not up to speed on this. You might lood into work of the T'mole people, among others.
BTW, if you want a very good, free QM package take a look at ORCA, by Frank Neese.
 Best regards,
 John McKelvey
 Andrew Fant fant(~) wrote:
 Sent to CCL by: Andrew Fant [fant]_[]
Mrcel and James both made good points that I won't bother duplicating here. One other thing to bear in mind is that while the math(s) involved in MD is relatively straightforward, doing it efficiently usually isn't. Even in single-threaded code, there are a whole constellation of tricks/shortcuts/advanced techniques that can make things go much faster (an order of magnitude or more) compared to what a naive undergrad might achieve left to their own devices. And when you get into parallel processing, it becomes even more hairy.