CCL: MD software question.

[John McKelvey <jmmckel,+,attglobal.net>]

 Sent to CCL by: John McKelvey [jmmckel++attglobal.net]
 Andrew,
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(~)pobox.com wrote:
>  Sent to CCL by: Andrew Fant [fant]_[pobox.com]
> 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.
>  Andy
>  
>