Subject: Density Functional Theory

From: Bob Williams <[email-masked]>
Date: Thu, 24 Feb 1994 10:21:15 -0500

Dear Chemistry Net,

We are interested in the relative merits of
Density Functional Theory calculations,
but we do not have access to appropriate software.

What is the relative speed of DFT optimization
and frequency calculations on a large molecule
at modest levels of theory
(compared to a similar RHF/4-31G job).

Also, we would like to know something about
the quality of the force matrix and frequencies
produced by modest level DFT calculations,
and about the transferability of scale factors.
That is: how does the "cancelation of errors" produced by
DFT compare to that from the 4-31G level.
 
Thankyou in advance,
Bob Williams, Dept. of Biochemitry, USUHS