I realize that "best" density functionals is a c= ontroversial topic, but I could use some help.

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.

There are now a bewildering number of density functiona= ls, and I haven't really kept up. Have there been any good studies=C2= =A0or comparisons of density functionals for heteroaromatic compounds?

--David Shobe

--0000000000004e347f061721287d-- From owner-chemistry@ccl.net Sun Apr 28 14:09:00 2024 From: "Robert Molt r.molt.chemical.physics]^[gmail.com" To: CCL Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds Message-Id: <-55133-240428140805-9673-pgM4id4HsyIXUwXiePXvRA|a|server.ccl.net> X-Original-From: Robert Molt Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 28 Apr 2024 14:07:54 -0400 MIME-Version: 1.0 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 From owner-chemistry@ccl.net Sun Apr 28 15:50:00 2024 From: "David Shobe shobedavid[#]gmail.com" To: CCL Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds Message-Id: <-55134-240428153310-12388-rcGB/K9TSzoQyuuErDolJw---server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="0000000000007dc08e06172d34f3" Date: Sun, 28 Apr 2024 14:32:51 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid(!)gmail.com] --0000000000007dc08e06172d34f3 Content-Type: text/plain; charset="UTF-8" Thanks for the suggestion, Robert. I have only Google Scholar at my disposal now. The many, many part seems to be my problem :-) as I have put in all the relevant keywords and still find nothing relevant on the first page. I think what I need is Boolean search capability, but Google Scholar doesn't seem to have it. --David Shobe On Sun, Apr 28, 2024, 2:08 PM Robert Molt r.molt.chemical.physics]^[ gmail.com wrote: > > 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> > > --0000000000007dc08e06172d34f3 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Thanks for the suggestion, Robert. I have only Google Sch= olar at my disposal now. The many, many part seems to be my problem :-) as = I have put in all the relevant keywords and still find nothing relevant on = the first page. I think what I need is Boolean search capability, but Googl= e Scholar doesn't seem to have it.

--David Shobe=C2=A0

On Sun, Apr 28, 2024, 2:08 PM Robert Mol= t r.molt.chemical.physics]^[gmail.com <= owner-chemistry _ ccl.net> = wrote:

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=C2=A0or <= br> > comparisons of density functionals for heteroaromatic compounds?
>
> --David Shobe
>
--
Dr. Robert Molt Jr.
r.molt.chemical.physics * gmail.com

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