From owner-chemistry:~at~:ccl.net Sun Apr 28 14:09:00 2024
From: "Robert Molt r.molt.chemical.physics]^[gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds
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X-Original-From: Robert Molt <r.molt.chemical.physics],[gmail.com>
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Date: Sun, 28 Apr 2024 14:07:54 -0400
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Sent to CCL by: Robert Molt [r.molt.chemical.physics ~ gmail.com]
Have you tried reading any of the many, many review articles published 
by many excellent scientists?

On 4/28/24 1:10 AM, David Shobe shobedavid|*|gmail.com wrote:
> I realize that "best" density functionals is a controversial topic, 
> but I could use some help.
>
> I want to do a DFT study of a variety of polycyclic heteroaromatic 
> compounds with heteroatoms including B, N, O, P, and S. Mostly I am 
> interested in relative energies of isomers, bond lengths, and electron 
> distribution within the molecule. The last of these might be 
> summarized by di- and quadrupole moments and/or by atomic charges 
> (another controversial topic!). I will also want to calculate 
> monocyclic species and carbocyclic species for comparison.
>
> There are now a bewildering number of density functionals, and I 
> haven't really kept up. Have there been any good studies or 
> comparisons of density functionals for heteroaromatic compounds?
>
> --David Shobe
>
-- 
Dr. Robert Molt Jr.
r.molt.chemical.physics]|[gmail.com