Subject: Addendum CCL:Summary: High level for TMs

From: "Dr. Giju Thomas Kalathingal" <[email-masked]>
Date: Mon, 11 Feb 2002 17:05:56 -0600

So I understand it as follows.
Simply to put it, no theory has been developed to serve uniformly to all molecules
> from the periodic table of elements.  Developed theories (similarly to human
civilization!) are just improvements to achieve that final goal.  To add from
(some) experience, B3LYP is still a better alternative for the first (and 2nd or
3rd) row transition metal compounds for both the saturated and unsaturated cases.
As noted by respondents, the cited references must be special cases (and not
general).  “Old” references cite single point calculations, for e.g., CCSD(T)//DFT
as a reliable way of getting reliable energetics.  However, one must argue that
those agreements, while helping the development of theory, are only “accidents”.
Only scope is to improve theory as much as we can!

Cheers,

Giju Kalathingal