Subject: Summary:Help me on the selection of density functional and basis sets for transition metal compunds.

From: "Chungen Liu" <[email-masked]>
Date: Mon, 27 Sep 1999 20:03:52 +0800

Dear Bhupendra Wakankar,

I am sorry for a delayed respond to your email. Now I have summarized all
the answers to my question on the DFT calculation of the transition metal
compounds. I would like to remind you of the names of those who were very
kind to respond to my question.

By the way, Do you have any idea of the basis set for Ce?

Best regards

Chungen.
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Marcel Swart wrote:
In general, GGA's (Becke-Perdew) give good results if used with a large
enough basis set (at least TZP). I always use basis set IV in the ADF
program (www.scm.com).

M.Reinhold wrote:
I think the choice of the DFT and the basis set you use depends very much
on your system (e.g. if you ar e going to look at 1st, 2nd or 3rd row TM).
There are some papers published by Tom Ziegler which might help you to
find the right thing for you.
I would not like to recommend anything, but maybe the most commonly used
is the Becke Perdew gradient correction and the VWN method.

Chaitanya Wannere wrote:
As long as I know ppl around in our lab did some Transition metal
calculations where they used the B3LYP method and for the metals I mean
most of them they have a basis set if you are going to use the G-98
version of Gaussian. BUt if you are to use the G-94 version then you can
get the basis sets of the metals which are effectively core potentials
>from the Gaussian home page.

Huajun wrote:
I am not sure what you mean about "the selection of the density
functional", but to select basis set, you have to create the basis set
using the different diffuse atomic basis provide by density functional. I
have used ADF package before. If you are using the same one, I might be
able to provide more information for you.