From owner-chemistry@ccl.net Mon May 16 11:21:01 2022
From: "Sue Peffer sue[#]cresset-group.com" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: Andy Vinter Memorial Meeting, June 16th
Message-Id: <-54687-220516075029-1460-m8K/YQXcsG1TlLeMyntT7A]_[server.ccl.net>
X-Original-From: "Sue  Peffer" <sue(!)cresset-group.com>
Date: Mon, 16 May 2022 07:50:26 -0400


Sent to CCL by: "Sue  Peffer" [sue#,#cresset-group.com]
Join us in a celebration of the life and work of Andy Vinter, founder of 
Cresset. The meeting will deliver invited presentations of scientific content 
built on the unique and insightful approach that Andy took to molecular 
modeling throughout his distinguished career from his early days at Wellcome to 
his pioneering work on the eXtended Electron Distribution (XED) force field, 
which was foundational in the creation of Cresset.

I hope youre able to join us, either in-person or virtually, not only in 
celebration of Andys work but also his great sense of humor and irrepressible 
and joyous irreverance!

https://www.cresset-group.com/about/events/ugm-2022/

Sue Peffer
sue at cresset-group.com


From owner-chemistry@ccl.net Mon May 16 14:32:00 2022
From: "Andrew DeYoung andrewdaviddeyoung ~~ gmail.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54688-220516143103-14086-Db3mnenft7R0sWOD7JVpiA---server.ccl.net>
X-Original-From: Andrew DeYoung <andrewdaviddeyoung..gmail.com>
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Date: Mon, 16 May 2022 14:30:45 -0400
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Sent to CCL by: Andrew DeYoung [andrewdaviddeyoung#%#gmail.com]
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Hi,

I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to
use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the
documentation ( https://gaussian.com/dft/ ) as a built-in method.  I tried,
for example:

# Opt B3LYPD3/6-31G(d,p)

and

# Opt B3LYP+D3/6-31G(d,p)

but Gaussian gives me syntax errors.  Does anyone know how to use the B3LYP
+ D3 functional in Gaussian?

Thanks,
Andrew

Andrew DeYoung, PhD
Department of Chemistry
Carnegie Mellon University

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<div dir=3D"ltr">Hi,<div><br></div><div>I&#39;m running Gaussian 16 (rev. C=
).=C2=A0 Does anyone know if it is possible to use the=C2=A0B3LYP + D3 func=
tional in Gaussian?=C2=A0 I don&#39;t see it listed in the documentation ( =
<a href=3D"https://gaussian.com/dft/">https://gaussian.com/dft/</a> ) as a =
built-in method.=C2=A0 I tried, for example:=C2=A0</div><div><br></div><div=
># Opt B3LYPD3/6-31G(d,p)</div><div><br></div><div>and=C2=A0</div><div><br>=
</div><div><div># Opt B3LYP+D3/6-31G(d,p)</div></div><div><br></div><div>bu=
t Gaussian gives me syntax errors.=C2=A0 Does anyone know how to use the=C2=
=A0B3LYP + D3 functional in Gaussian?</div><div><br></div><div>Thanks,</div=
><div>Andrew</div><div><br></div><div>Andrew DeYoung, PhD</div><div>Departm=
ent of Chemistry</div><div>Carnegie Mellon=C2=A0University</div></div>

--0000000000009cf59205df2539df--


From owner-chemistry@ccl.net Mon May 16 15:24:01 2022
From: "dipankar roy theodip..gmail.com" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54689-220516152327-28366-RuevA3fbAOXR1V3c5MO9Hg.:.server.ccl.net>
X-Original-From: dipankar roy <theodip:_:gmail.com>
Content-Type: multipart/alternative; boundary="00000000000008dc7a05df25f565"
Date: Mon, 16 May 2022 13:23:10 -0600
MIME-Version: 1.0


Sent to CCL by: dipankar roy [theodip**gmail.com]
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Content-Type: text/plain; charset="UTF-8"

Hi,
The keyword is B3LYP EMPIRICALDISPERSION=GD3

best,
Dipankar
-----------------------------------
Dipankar Roy    *PhD*



On Mon, May 16, 2022 at 1:21 PM Andrew DeYoung andrewdaviddeyoung ~~
gmail.com <owner-chemistry\a/ccl.net> wrote:

> Hi,
>
> I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to
> use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the
> documentation ( https://gaussian.com/dft/ ) as a built-in method.  I
> tried, for example:
>
> # Opt B3LYPD3/6-31G(d,p)
>
> and
>
> # Opt B3LYP+D3/6-31G(d,p)
>
> but Gaussian gives me syntax errors.  Does anyone know how to use
> the B3LYP + D3 functional in Gaussian?
>
> Thanks,
> Andrew
>
> Andrew DeYoung, PhD
> Department of Chemistry
> Carnegie Mellon University
>

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<div dir=3D"ltr">Hi,<div>The keyword is B3LYP EMPIRICALDISPERSION=3DGD3</di=
v><div><br></div><div>best,</div><div>Dipankar<br clear=3D"all"><div><div d=
ir=3D"ltr" class=3D"gmail_signature" data-smartmail=3D"gmail_signature"><di=
v dir=3D"ltr">-----------------------------------<div>Dipankar Roy =C2=A0 =
=C2=A0<i><b>PhD</b></i></div><div><br></div></div></div></div><br></div></d=
iv><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_attr">On =
Mon, May 16, 2022 at 1:21 PM Andrew DeYoung andrewdaviddeyoung ~~ <a href=
=3D"http://gmail.com">gmail.com</a> &lt;<a href=3D"mailto:owner-chemistry\a/c=
cl.net">owner-chemistry\a/ccl.net</a>&gt; wrote:<br></div><blockquote class=
=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px solid rg=
b(204,204,204);padding-left:1ex"><div dir=3D"ltr">Hi,<div><br></div><div>I&=
#39;m running Gaussian 16 (rev. C).=C2=A0 Does anyone know if it is possibl=
e to use the=C2=A0B3LYP + D3 functional in Gaussian?=C2=A0 I don&#39;t see =
it listed in the documentation ( <a href=3D"https://gaussian.com/dft/" targ=
et=3D"_blank">https://gaussian.com/dft/</a> ) as a built-in method.=C2=A0 I=
 tried, for example:=C2=A0</div><div><br></div><div># Opt B3LYPD3/6-31G(d,p=
)</div><div><br></div><div>and=C2=A0</div><div><br></div><div><div># Opt B3=
LYP+D3/6-31G(d,p)</div></div><div><br></div><div>but Gaussian gives me synt=
ax errors.=C2=A0 Does anyone know how to use the=C2=A0B3LYP + D3 functional=
 in Gaussian?</div><div><br></div><div>Thanks,</div><div>Andrew</div><div><=
br></div><div>Andrew DeYoung, PhD</div><div>Department of Chemistry</div><d=
iv>Carnegie Mellon=C2=A0University</div></div>
</blockquote></div>

--00000000000008dc7a05df25f565--


From owner-chemistry@ccl.net Mon May 16 15:59:00 2022
From: "=?iso-8859-2?Q?Mariusz_Rado=F1?= mariusz.radon**uj.edu.pl" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54690-220516153237-4224-IJN261gTmzr7FfVx9PTphA|*|server.ccl.net>
X-Original-From: =?iso-8859-2?Q?Mariusz_Rado=F1?= <mariusz.radon|,|uj.edu.pl>
Content-ID: <0B42ACE61E96D44F9DBAD9190F9BEF2E|*|eurprd04.prod.outlook.com>
Content-Language: en-US
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Date: Mon, 16 May 2022 19:32:25 +0000
MIME-Version: 1.0


Sent to CCL by: =?iso-8859-2?Q?Mariusz_Rado=F1?= [mariusz.radon%x%uj.edu.pl]


> On 16 May 2022, at 20:30, Andrew DeYoung andrewdaviddeyoung ~~ gmail.com <owner-chemistry!=!ccl.net> wrote:
> 
> Hi,
> 
> I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the documentation ( https://gaussian.com/dft/ ) as a built-in method.  I tried, for example: 
> 
> # Opt B3LYPD3/6-31G(d,p)
> 
> and 
> 
> # Opt B3LYP+D3/6-31G(d,p)
> 
> but Gaussian gives me syntax errors.  Does anyone know how to use the B3LYP + D3 functional in Gaussian?
> 
> Thanks,
> Andrew
> 
> Andrew DeYoung, PhD
> Department of Chemistry
> Carnegie Mellon University

Dear Andrew:
Yes of course it is possible. Take a look at EmpiricalDispersion keyword (DFT Methods -> More).

Best wishes,
Mariusz





-- 
Mariusz Radon, Ph.D., D.Sc.
Associate Professor
Faculty of Chemistry, Jagiellonian University

Address: Gronostajowa 2, 30-387 Krakow, Poland
Room C1-06, Phone: 48-12-686-24-89
E-mail: mradon!=!chemia.uj.edu.pl (mariusz.radon!=!uj.edu.pl)
Web: https://tungsten.ch.uj.edu.pl/~mradon
ORCID: https://orcid.org/0000-0002-1901-8521


From owner-chemistry@ccl.net Mon May 16 16:54:01 2022
From: "Martin C. Schwarzer schwarzer]~[mail.de" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54691-220516164921-1475-VdeVLXuH6aaZAYJH10FQ+g~~server.ccl.net>
X-Original-From: "Martin C. Schwarzer" <schwarzer*_*mail.de>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
 charset=utf-8
Date: Mon, 16 May 2022 22:49:10 +0200
MIME-Version: 1.0


Sent to CCL by: "Martin C. Schwarzer" [schwarzer]~[mail.de]
Hi, 
It's right on the page you have linked. The keyword is empiricaldispersion and you probably want the flavour gd3 with original damping or gd3bj with Becke Johnson damping.
Best of luck, Martin
-- 
#gernedu

On 16 May 2022 20:30:45 CEST, "Andrew DeYoung andrewdaviddeyoung ~~ gmail.com" <owner-chemistry{:}ccl.net> wrote:
>Hi,
>
>I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to
>use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the
>documentation ( https://gaussian.com/dft/ ) as a built-in method.  I tried,
>for example:
>
># Opt B3LYPD3/6-31G(d,p)
>
>and
>
># Opt B3LYP+D3/6-31G(d,p)
>
>but Gaussian gives me syntax errors.  Does anyone know how to use the B3LYP
>+ D3 functional in Gaussian?
>
>Thanks,
>Andrew
>
>Andrew DeYoung, PhD
>Department of Chemistry
>Carnegie Mellon University


From owner-chemistry@ccl.net Mon May 16 17:46:00 2022
From: "Monsurat M. Lawal lawalmonsurat635:_:gmail.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54692-220516174358-13330-6kPl6nhWi+sq5D7ucZPmUA]*[server.ccl.net>
X-Original-From: "Monsurat M. Lawal" <lawalmonsurat635-$-gmail.com>
Content-Type: multipart/alternative; boundary="00000000000089ed1905df27ebaf"
Date: Mon, 16 May 2022 16:43:40 -0500
MIME-Version: 1.0


Sent to CCL by: "Monsurat M. Lawal" [lawalmonsurat635-$-gmail.com]
--00000000000089ed1905df27ebaf
Content-Type: text/plain; charset="UTF-8"

Hello Andrew,

Try EmpiricalDispersion=GD3 to indicate D3. So, you'll have

# Opt B3LYPD3/6-31G(d,p) EmpiricalDispersion=GD3

Regards.
Monsurat.

On Mon, May 16, 2022 at 3:42 PM Andrew DeYoung andrewdaviddeyoung ~~
gmail.com <owner-chemistry_-_ccl.net> wrote:

> Hi,
>
> I'm running Gaussian 16 (rev. C).  Does anyone know if it is possible to
> use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the
> documentation ( https://gaussian.com/dft/ ) as a built-in method.  I
> tried, for example:
>
> # Opt B3LYPD3/6-31G(d,p)
>
> and
>
> # Opt B3LYP+D3/6-31G(d,p)
>
> but Gaussian gives me syntax errors.  Does anyone know how to use
> the B3LYP + D3 functional in Gaussian?
>
> Thanks,
> Andrew
>
> Andrew DeYoung, PhD
> Department of Chemistry
> Carnegie Mellon University
>

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<div dir=3D"ltr">Hello Andrew,<div><br></div><div>Try=C2=A0<span style=3D"c=
olor:rgb(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px">Empi=
ricalDispersion=3DGD3 to=C2=A0</span>indicate D3. So, you&#39;ll have</div>=
<div>=C2=A0</div><div># Opt B3LYPD3/6-31G(d,p)=C2=A0<span style=3D"color:rg=
b(17,17,17);font-family:Roboto,Arial,sans-serif;font-size:14px">EmpiricalDi=
spersion=3DGD3</span></div><div><br></div><div>Regards.</div><div>Monsurat.=
</div></div><br><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_=
attr">On Mon, May 16, 2022 at 3:42 PM Andrew DeYoung andrewdaviddeyoung ~~ =
<a href=3D"http://gmail.com">gmail.com</a> &lt;<a href=3D"mailto:owner-chem=
istry_-_ccl.net">owner-chemistry_-_ccl.net</a>&gt; wrote:<br></div><blockquote =
class=3D"gmail_quote" style=3D"margin:0px 0px 0px 0.8ex;border-left:1px sol=
id rgb(204,204,204);padding-left:1ex"><div dir=3D"ltr">Hi,<div><br></div><d=
iv>I&#39;m running Gaussian 16 (rev. C).=C2=A0 Does anyone know if it is po=
ssible to use the=C2=A0B3LYP + D3 functional in Gaussian?=C2=A0 I don&#39;t=
 see it listed in the documentation ( <a href=3D"https://gaussian.com/dft/"=
 target=3D"_blank">https://gaussian.com/dft/</a> ) as a built-in method.=C2=
=A0 I tried, for example:=C2=A0</div><div><br></div><div># Opt B3LYPD3/6-31=
G(d,p)</div><div><br></div><div>and=C2=A0</div><div><br></div><div><div># O=
pt B3LYP+D3/6-31G(d,p)</div></div><div><br></div><div>but Gaussian gives me=
 syntax errors.=C2=A0 Does anyone know how to use the=C2=A0B3LYP + D3 funct=
ional in Gaussian?</div><div><br></div><div>Thanks,</div><div>Andrew</div><=
div><br></div><div>Andrew DeYoung, PhD</div><div>Department of Chemistry</d=
iv><div>Carnegie Mellon=C2=A0University</div></div>
</blockquote></div>

--00000000000089ed1905df27ebaf--


From owner-chemistry@ccl.net Mon May 16 18:20:00 2022
From: "Igors Mihailovs igorsm\a/cfi.lu.lv" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL:G: [CCL]Re: CCL:G: Using B3LYP + D3 in Gaussian
Message-Id: <-54693-220516170126-12123-UGDCcJVilowrepIFmAWPkQ%a%server.ccl.net>
X-Original-From: Igors Mihailovs <igorsm#cfi.lu.lv>
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Date: Tue, 17 May 2022 00:01:17 +0300
MIME-Version: 1.0


Sent to CCL by: Igors Mihailovs [igorsm/a\cfi.lu.lv]
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Hello Andrew,

B3LYP/6-31G(d,p) Empirical dispersion=3DGD3

It's usually also advised to use the Becke--Johnson damping, that would be

B3LYP/6-31G(d,p) Empirical dispersion=3DGD3BJ

Best,
Igors


On May 16, 2022 9:30:45 PM GMT+03:00, "Andrew DeYoung andrewdaviddeyoung ~=
~ gmail=2Ecom" <owner-chemistry-x-ccl=2Enet> wrote:
>Hi,
>
>I'm running Gaussian 16 (rev=2E C)=2E  Does anyone know if it is possible=
 to
>use the B3LYP + D3 functional in Gaussian?  I don't see it listed in the
>documentation ( https://gaussian=2Ecom/dft/ ) as a built-in method=2E  I =
tried,
>for example:
>
># Opt B3LYPD3/6-31G(d,p)
>
>and
>
># Opt B3LYP+D3/6-31G(d,p)
>
>but Gaussian gives me syntax errors=2E  Does anyone know how to use the B=
3LYP
>+ D3 functional in Gaussian?
>
>Thanks,
>Andrew
>
>Andrew DeYoung, PhD
>Department of Chemistry
>Carnegie Mellon University

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<html><head></head><body>Hello Andrew,<br><br>B3LYP/6-31G(d,p) Empirical di=
spersion=3DGD3<br><br>It's usually also advised to use the Becke--Johnson d=
amping, that would be<br><br>B3LYP/6-31G(d,p) Empirical dispersion=3DGD3BJ<=
br><br>Best,<br>Igors<br><br><br><div class=3D"gmail_quote">On May 16, 2022=
 9:30:45 PM GMT+03:00, "Andrew DeYoung andrewdaviddeyoung ~~ gmail=2Ecom" &=
lt;owner-chemistry-x-ccl=2Enet&gt; wrote:<blockquote class=3D"gmail_quote" st=
yle=3D"margin: 0pt 0pt 0pt 0=2E8ex; border-left: 1px solid rgb(204, 204, 20=
4); padding-left: 1ex;">
<div dir=3D"ltr">Hi,<div><br></div><div>I'm running Gaussian 16 (rev=2E C)=
=2E&nbsp; Does anyone know if it is possible to use the&nbsp;B3LYP + D3 fun=
ctional in Gaussian?&nbsp; I don't see it listed in the documentation ( <a =
href=3D"https://gaussian=2Ecom/dft/">https://gaussian=2Ecom/dft/</a> ) as a=
 built-in method=2E&nbsp; I tried, for example:&nbsp;</div><div><br></div><=
div># Opt B3LYPD3/6-31G(d,p)</div><div><br></div><div>and&nbsp;</div><div><=
br></div><div><div># Opt B3LYP+D3/6-31G(d,p)</div></div><div><br></div><div=
>but Gaussian gives me syntax errors=2E&nbsp; Does anyone know how to use t=
he&nbsp;B3LYP + D3 functional in Gaussian?</div><div><br></div><div>Thanks,=
</div><div>Andrew</div><div><br></div><div>Andrew DeYoung, PhD</div><div>De=
partment of Chemistry</div><div>Carnegie Mellon&nbsp;University</div></div>
</blockquote></div></body></html>
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