From owner-chemistry@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>
Content-Type: multipart/alternative; boundary="0000000000004e347f061721287d"
Date: Sun, 28 Apr 2024 00:10:27 -0500
MIME-Version: 1.0
Sent to CCL by: David Shobe [shobedavid(_)gmail.com]
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Content-Type: text/plain; charset="UTF-8"
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
--0000000000004e347f061721287d
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr">I realize that "best" 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'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>
--0000000000004e347f061721287d--
From owner-chemistry@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
Message-Id: <-55133-240428140805-9673-pgM4id4HsyIXUwXiePXvRA|a|server.ccl.net>
X-Original-From: Robert Molt <r.molt.chemical.physics],[gmail.com>
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" <owner-chemistry---server.ccl.net>
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 <shobedavid---gmail.com>
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 <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 or
> > comparisons of density functionals for heteroaromatic compounds?
> >
> > --David Shobe
> >
> --
> Dr. Robert Molt Jr.
> r.molt.chemical.physics * gmail.com>
>
>
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<div dir=3D"auto">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.<div dir=3D"auto"><br></div><div dir=
=3D"auto">--David Shobe=C2=A0</div></div><br><div class=3D"gmail_quote"><di=
v dir=3D"ltr" class=3D"gmail_attr">On Sun, Apr 28, 2024, 2:08 PM Robert Mol=
t r.molt.chemical.physics]^[<a href=3D"http://gmail.com">gmail.com</a> <=
<a href=3D"mailto:owner-chemistry _ ccl.net">owner-chemistry _ ccl.net</a>> =
wrote:<br></div><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8e=
x;border-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: Robert Molt [r.molt.chemical.physics ~ <a href=3D"http://gm=
ail.com" rel=3D"noreferrer noreferrer" target=3D"_blank">gmail.com</a>]<br>
Have you tried reading any of the many, many review articles published <br>
by many excellent scientists?<br>
<br>
On 4/28/24 1:10 AM, David Shobe shobedavid|*|<a href=3D"http://gmail.com" r=
el=3D"noreferrer noreferrer" target=3D"_blank">gmail.com</a> wrote:<br>
> I realize that "best" density functionals is a controversial=
topic, <br>
> but I could use some help.<br>
><br>
> I want to do a DFT study of a variety of polycyclic heteroaromatic <br=
>
> compounds with heteroatoms including B, N, O, P, and S. Mostly I am <b=
r>
> interested in relative energies of isomers, bond lengths, and electron=
<br>
> distribution within the molecule. The last of these might be <br>
> summarized by di- and quadrupole moments and/or by atomic charges <br>
> (another controversial topic!). I will also want to calculate <br>
> monocyclic species and carbocyclic species for comparison.<br>
><br>
> There are now a bewildering number of density functionals, and I <br>
> haven't really kept up. Have there been any good studies=C2=A0or <=
br>
> comparisons of density functionals for heteroaromatic compounds?<br>
><br>
> --David Shobe<br>
><br>
-- <br>
Dr. Robert Molt Jr.<br>
r.molt.chemical.physics * <a href=3D"http://gmail.com" rel=3D"noreferrer no=
referrer" target=3D"_blank">gmail.com</a><br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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</blockquote></div>
--0000000000007dc08e06172d34f3--
From owner-chemistry@ccl.net Sun Apr 28 16:25:00 2024
From: "David Shobe shobedavid/a\gmail.com" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: chemical literature searching for poor, unaffiliated
Message-Id: <-55135-240428155644-17876-ud/A7kwx/Esm5HvcuFBs4g ~~ server.ccl.net>
X-Original-From: David Shobe <shobedavid/./gmail.com>
Content-Type: multipart/alternative; boundary="000000000000bf1a5c06172d8805"
Date: Sun, 28 Apr 2024 14:56:25 -0500
MIME-Version: 1.0
Sent to CCL by: David Shobe [shobedavid(a)gmail.com]
--000000000000bf1a5c06172d8805
Content-Type: text/plain; charset="UTF-8"
As I mentioned on a different thread, I have, as far as I know, only Google
Scholar for literature searching. I do not have an affiliation with an
organization (such as a university) that would have an institutional
subscription to something like STN or Reaxys. I don't have a lot of money
either. Do I have any other options besides Google Scholar?
--David Shobe
--000000000000bf1a5c06172d8805
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr">As I mentioned on a different thread, I have, as far=C2=A0=
as I know, only Google Scholar for literature searching. I do not have an a=
ffiliation with an organization (such as a university) that would have an i=
nstitutional subscription to something like STN or Reaxys.=C2=A0
=C2=A0I don't have a lot of money either.=C2=A0 Do I have any other opt=
ions besides Google Scholar?=C2=A0<div><br></div><div>--David Shobe</div><d=
iv><br></div></div>
--000000000000bf1a5c06172d8805--
From owner-chemistry@ccl.net Sun Apr 28 21:15:01 2024
From: "David Shobe shobedavid]=[gmail.com" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: chemical literature searching for poor, unaffiliated
Message-Id: <-55136-240428211425-28055-lIVWctRXiBeXPKUNH1N/bw-.-server.ccl.net>
X-Original-From: David Shobe <shobedavid : gmail.com>
Content-Type: multipart/alternative; boundary="000000000000c24536061731f836"
Date: Sun, 28 Apr 2024 20:14:03 -0500
MIME-Version: 1.0
Sent to CCL by: David Shobe [shobedavid/a\gmail.com]
--000000000000c24536061731f836
Content-Type: text/plain; charset="UTF-8"
Apparently I was wrong: Google Scholar does have Boolean searching, but
Google doesn't want you to know about it! In fact, searching with Chrome
led to a crash. (Coincidence? Who knows?) But I found information on a
different browser.
For the record, use & for and and | for or.
I'd still like to know about alternatives though.
--David Shobe
On Sun, Apr 28, 2024, 5:05 PM David Shobe shobedavid/agmail.com <
owner-chemistry-*-ccl.net> wrote:
> As I mentioned on a different thread, I have, as far as I know, only
> Google Scholar for literature searching. I do not have an affiliation with
> an organization (such as a university) that would have an institutional
> subscription to something like STN or Reaxys. I don't have a lot of money
> either. Do I have any other options besides Google Scholar?
>
> --David Shobe
>
>
--000000000000c24536061731f836
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
<div dir=3D"auto">Apparently I was wrong: Google Scholar does have Boolean =
searching, but Google doesn't want you to know about it! In fact, searc=
hing with Chrome led to a crash. (Coincidence? Who knows?) But I found info=
rmation on a different browser.<div dir=3D"auto"><br></div><div dir=3D"auto=
">For the record, use & for and and | for or.</div><div dir=3D"auto"><b=
r></div><div dir=3D"auto">I'd still like to know about alternatives tho=
ugh.</div><div dir=3D"auto"><br></div><div dir=3D"auto">--David Shobe=C2=A0=
</div></div><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_=
attr">On Sun, Apr 28, 2024, 5:05 PM David Shobe shobedavid/<a href=3D"http:=
//agmail.com">agmail.com</a> <<a href=3D"mailto:owner-chemistry-*-ccl.net"=
>owner-chemistry-*-ccl.net</a>> wrote:<br></div><blockquote class=3D"gmail=
_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:=
1ex"><div dir=3D"ltr">As I mentioned on a different thread, I have, as far=
=C2=A0as I know, only Google Scholar for literature searching. I do not hav=
e an affiliation with an organization (such as a university) that would hav=
e an institutional subscription to something like STN or Reaxys.=C2=A0
=C2=A0I don't have a lot of money either.=C2=A0 Do I have any other opt=
ions besides Google Scholar?=C2=A0<div><br></div><div>--David Shobe</div><d=
iv><br></div></div>
</blockquote></div>
--000000000000c24536061731f836--
From owner-chemistry@ccl.net Sun Apr 28 22:49:01 2024
From: "Alain Borel alain.borel=epfl.ch" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: chemical literature searching for poor, unaffiliated
Message-Id: <-55137-240428224105-7239-y+gCr+eSyyz9uA+o1zoVZA _ server.ccl.net>
X-Original-From: Alain Borel <alain.borel(!)epfl.ch>
Content-Language: fr
Content-Type: multipart/alternative;
boundary="------------UYoos0FFHHaZCce7DRjfzHnO"
Date: Mon, 29 Apr 2024 04:40:45 +0200
MIME-Version: 1.0
Sent to CCL by: Alain Borel [alain.borel _ epfl.ch]
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TiBvciBSZWF4eXMuIMKgSSBkb24ndCANCj4gaGF2ZSBhIGxvdCBvZiBtb25leSBlaXRoZXIu
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Content-Transfer-Encoding: quoted-printable
<!DOCTYPE html>
<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3DUTF=
-8">
</head>
<body>
<div class=3D"moz-cite-prefix">On 4/28/24 21:56, David Shobe
shobedavid/agmail.com wrote:<br>
</div>
<blockquote type=3D"cite"
cite=3D"mid:-id%233t9-55135-240428155644-17876-0v9w3FncpZbswS+Htd4IlA * ser=
ver.ccl.net">
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3DU=
TF-8">
<div dir=3D"ltr">As I mentioned on a different thread, I have, as
far=C2=A0as I know, only Google Scholar for literature searching.=
I
do not have an affiliation with an organization (such as a
university) that would have an institutional subscription to
something like STN or Reaxys.=C2=A0
=C2=A0I don't have a lot of money either.=C2=A0 Do I have any oth=
er
options besides Google Scholar?=C2=A0</div>
</blockquote>
<p><font face=3D"monospace"><br>
</font></p>
<p><font face=3D"monospace">Here's one:<br>
</font></p>
<p><font face=3D"monospace"><a class=3D"moz-txt-link-freetext" href=3D=
"https://openalex.org/">https://openalex.org/</a></font></p>
<p><font face=3D"monospace"><br>
</font></p>
<p><font face=3D"monospace">Cheers,<br>
</font></p>
<p><font face=3D"monospace">Alain Borel</font></p>
<p><font face=3D"monospace">EPFL Library</font></p>
<p><font face=3D"monospace"><a class=3D"moz-txt-link-freetext" href=3D=
"https://orcid.org/0000-0003-3268-3195">https://orcid.org/0000-0003-3268-=
3195</a><br>
</font></p>
</body>
</html>
--------------UYoos0FFHHaZCce7DRjfzHnO--
From owner-chemistry@ccl.net Sun Apr 28 23:44:01 2024
From: "David Shobe shobedavid[A]gmail.com" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: suggestions for density functionals for polycyclic heteroaromatic compounds
Message-Id: <-55138-240428212510-1366-WBX6ODJ6FdvV2kI2rZthmA:-:server.ccl.net>
X-Original-From: David Shobe <shobedavid*gmail.com>
Content-Type: multipart/alternative; boundary="000000000000501e830617321fbd"
Date: Sun, 28 Apr 2024 20:24:50 -0500
MIME-Version: 1.0
Sent to CCL by: David Shobe [shobedavid a gmail.com]
--000000000000501e830617321fbd
Content-Type: text/plain; charset="UTF-8"
Well, I misspoke. Google Scholar does have Boolean searching; they just
don't advertise it. I'm down to 1180 results now (and have not restricted
to the last 10 years yet). I still can't focus the search on comparisons of
DFT methods versus comparisons between compounds, but it's a start.
--David Shobe
On Sun, Apr 28, 2024, 4:24 PM David Shobe shobedavid[#]gmail.com <
owner-chemistry|ccl.net> wrote:
> 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 <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 or
>> > comparisons of density functionals for heteroaromatic compounds?
>> >
>> > --David Shobe
>> >
>> --
>> Dr. Robert Molt Jr.
>> r.molt.chemical.physics * gmail.com>> E-mail to subscribers: CHEMISTRY+*+ccl.net or use:>>
>> E-mail to administrators: CHEMISTRY-REQUEST+*+ccl.net or use>>
>>
>>
--000000000000501e830617321fbd
Content-Type: text/html; charset="UTF-8"
Content-Transfer-Encoding: quoted-printable
<div dir=3D"auto">Well, I misspoke. Google Scholar does have Boolean search=
ing; they just don't advertise it. I'm down to 1180 results now (an=
d have not restricted to the last 10 years yet). I still can't focus th=
e search on comparisons of DFT methods versus comparisons between compounds=
, but it's a start.<div dir=3D"auto"><br></div><div dir=3D"auto">--Davi=
d Shobe=C2=A0</div></div><br><div class=3D"gmail_quote"><div dir=3D"ltr" cl=
ass=3D"gmail_attr">On Sun, Apr 28, 2024, 4:24 PM David Shobe shobedavid[#]<=
a href=3D"http://gmail.com">gmail.com</a> <<a href=3D"mailto:owner-chemi=
stry|ccl.net">owner-chemistry|ccl.net</a>> wrote:<br></div><blockquote c=
lass=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;=
padding-left:1ex"><div dir=3D"auto">Thanks for the suggestion, Robert. I ha=
ve 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 no=
thing relevant on the first page. I think what I need is Boolean search cap=
ability, but Google Scholar doesn't seem to have it.<div dir=3D"auto"><=
br></div><div dir=3D"auto">--David Shobe=C2=A0</div></div><br><div class=3D=
"gmail_quote"><div dir=3D"ltr" class=3D"gmail_attr">On Sun, Apr 28, 2024, 2=
:08 PM Robert Molt r.molt.chemical.physics]^[<a href=3D"http://gmail.com" t=
arget=3D"_blank" rel=3D"noreferrer">gmail.com</a> <<a href=3D"mailto:own=
er-chemistry+*+ccl.net" target=3D"_blank" rel=3D"noreferrer">owner-chemistr=
y+*+ccl.net</a>> wrote:<br></div><blockquote class=3D"gmail_quote" style=
=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Sent to CCL by: Robert Molt [r.molt.chemical.physics ~ <a href=3D"http://gm=
ail.com" rel=3D"noreferrer noreferrer noreferrer" target=3D"_blank">gmail.c=
om</a>]<br>
Have you tried reading any of the many, many review articles published <br>
by many excellent scientists?<br>
<br>
On 4/28/24 1:10 AM, David Shobe shobedavid|*|<a href=3D"http://gmail.com" r=
el=3D"noreferrer noreferrer noreferrer" target=3D"_blank">gmail.com</a> wro=
te:<br>
> I realize that "best" density functionals is a controversial=
topic, <br>
> but I could use some help.<br>
><br>
> I want to do a DFT study of a variety of polycyclic heteroaromatic <br=
>
> compounds with heteroatoms including B, N, O, P, and S. Mostly I am <b=
r>
> interested in relative energies of isomers, bond lengths, and electron=
<br>
> distribution within the molecule. The last of these might be <br>
> summarized by di- and quadrupole moments and/or by atomic charges <br>
> (another controversial topic!). I will also want to calculate <br>
> monocyclic species and carbocyclic species for comparison.<br>
><br>
> There are now a bewildering number of density functionals, and I <br>
> haven't really kept up. Have there been any good studies=C2=A0or <=
br>
> comparisons of density functionals for heteroaromatic compounds?<br>
><br>
> --David Shobe<br>
><br>
-- <br>
Dr. Robert Molt Jr.<br>
r.molt.chemical.physics * <a href=3D"http://gmail.com" rel=3D"noreferrer no=
referrer noreferrer" target=3D"_blank">gmail.com</a><br>
<br>
<br>
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</blockquote></div>
</blockquote></div>
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