From owner-chemistry- at -ccl.net Sun Apr 28 01:12:01 2024
From: "David Shobe shobedavid|*|gmail.com" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds
Message-Id: <-55132-240428011047-30710-ReCmgWKlqEyDZ/hkqF3D2Q=-=server.ccl.net>
X-Original-From: David Shobe <shobedavid*gmail.com>
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Date: Sun, 28 Apr 2024 00:10:27 -0500
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Sent to CCL by: David Shobe [shobedavid(_)gmail.com]
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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

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<div dir=3D"ltr">I realize that &quot;best&quot; density functionals is a c=
ontroversial topic, but I could use some help.<div><br></div><div>I want to=
 do a DFT study of a variety of polycyclic heteroaromatic compounds with he=
teroatoms including B, N, O, P, and S. Mostly I am interested in relative e=
nergies of isomers, bond lengths, and electron distribution within the mole=
cule. The last of these might be summarized by di- and quadrupole moments a=
nd/or by atomic charges (another controversial topic!). I will also want to=
 calculate monocyclic species and carbocyclic species for comparison.</div>=
<div><br></div><div>There are now a bewildering number of density functiona=
ls, and I haven&#39;t really kept up. Have there been any good studies=C2=
=A0or comparisons of density functionals for heteroaromatic compounds?</div=
><div><br></div><div>--David Shobe</div><div><br></div></div>

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