From owner-chemistry@ccl.net Wed Sep 27 00:55:00 2017 From: "Karthick N. K. nkkarthick1021{}gmail.com" To: CCL Subject: CCL:G: CLARIFICATION- INPUT METHODS IN GAUSSIAN 09 Message-Id: <-53016-170927005055-8825-c0SWPCd73hqp/EANlBIc1g~!~server.ccl.net> X-Original-From: "Karthick N. K." Date: Wed, 27 Sep 2017 00:50:53 -0400 Sent to CCL by: "Karthick N. K." [nkkarthick1021*_*gmail.com] Hai, I am using Gaussian 09W,Rev. D. 01 programme package for my theoretical calculations. I want to include the dispersion corrections in my calculations. If I do the calculations using the functional WB97XD does it include dispersion correction by default? Or should I include the additional keyword "EmpiricalDispersion" for this functional also? Please clarify...Thanks in advance.. Regards, N. K. Karthick Research Scholar Department of Physics Thiagarajar College Madurai Tamilnadu India. e-mail id: nkkarthick1021 a gmail.com From owner-chemistry@ccl.net Wed Sep 27 07:52:00 2017 From: "S.Chandra Shekar chandrashekar^_^iisertvm.ac.in" To: CCL Subject: CCL:G: CLARIFICATION- INPUT METHODS IN GAUSSIAN 09 Message-Id: <-53017-170927032859-4399-Ot4xO7j/+y6+HBSemw34RQ- -server.ccl.net> X-Original-From: "S.Chandra Shekar" Content-Type: multipart/alternative; boundary="089e08280b343b44c3055a26befe" Date: Wed, 27 Sep 2017 09:28:49 +0200 MIME-Version: 1.0 Sent to CCL by: "S.Chandra Shekar" [chandrashekar##iisertvm.ac.in] --089e08280b343b44c3055a26befe Content-Type: text/plain; charset="UTF-8" Hi, You don't have to give any additional keyword in Gaussian 09 for the dispersion correction. WB97XD itself a dispersion corrected functional. Best, On Wed, Sep 27, 2017 at 6:50 AM, Karthick N. K. nkkarthick1021{}gmail.com < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Karthick N. K." [nkkarthick1021*_*gmail.com] > Hai, > I am using Gaussian 09W,Rev. D. 01 programme package for my theoretical > calculations. I want to include the dispersion corrections in my > calculations. If I do the calculations using the functional WB97XD does it > include dispersion correction by default? Or should I include the > additional keyword "EmpiricalDispersion" for this functional also? Please > clarify...Thanks in advance.. > > Regards, > N. K. Karthick > Research Scholar > Department of Physics > Thiagarajar College > Madurai > Tamilnadu > India. > e-mail id: nkkarthick1021[A]gmail.com> > > --089e08280b343b44c3055a26befe Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,

You don't have to give any addi= tional keyword in Gaussian 09 for the dispersion correction. WB97XD itself = a dispersion corrected functional.

Best,
=C2=A0=C2=A0

On Wed, Sep 27, 2017 at 6:50 AM, Karthick N. K. nkkarthick1021{}gmail.com <owner-chemistry++ccl.net= > wrote:

Sent to CCL by: "Karthick N. K." [nkkarthick1021*_*gmail.com]
Hai,
=C2=A0 =C2=A0I am using Gaussian 09W,Rev. D. 01 programme package for my th= eoretical
calculations. I want to include the dispersion corrections in my
calculations. If I do the calculations using the functional WB97XD does it<= br> include dispersion correction by default? Or should I include the
additional keyword "EmpiricalDispersion" for this functional also= ? Please
clarify...Thanks in advance..

Regards,
N. K. Karthick
Research Scholar
Department of Physics
Thiagarajar College
Madurai
Tamilnadu
India.
e-mail id: nkkarthick1021[A]gmail.com



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