Subject: parametrizations

From: Piotr Paneth <[email-masked]>
Date: Tue, 19 Apr 1994 15:44:13 +0200 (MESZ)

I'd like to argue with Andy's last comment on parametrizations which are crafted
for a particular property. I'm with Cris in this respect although my reasoning
is a bit diffrent. I represent 'users' end rather than 'developers' point of view
and therefore any hamiltonian is just a tool for me (and not a precious baby).
A tool is good only when it does what it was invented for and of course, yes, I'd
like to have an universal tool. But if this is unavailable I'd much prefer to
have five different good tools for what I need them for rather that one so so
for everything.
Having said so much here comes my "request" to developers; is there someone with
a good parametrizations for vibrational analysis? I'm calculating isotope effects
and a method yielding reliable frequencies (not even necessary in absolute sense
but isotopic shifts) would be a blessing. 
By the by, I'd appreciate any references to QM calculations of heavy-atoms
isotope effects - I was recently browsing through the literature and found 
surprizingly few of these.
Piotr
 
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Piotr Paneth Ph.D., D.Sc.
Professor and Vice-chairman
Department of Chemistry
Technical University of Lodz
Zwirki 36, 90-924 Lodz, Poland
					phone: (+48 42) 31-31-95
					  fax: (+48 42) 55-29-02
				       e-mail: [email-masked] or
					       [email-masked] 
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