From owner-chemistry \\at// ccl.net Fri Jun 16 19:41:00 2017 From: "saied soliman saied1soliman]^[yahoo.com" To: CCL Subject: CCL:G: clarification -input methods to study the dispersion interactions Message-Id: <-52855-170616184046-10182-4zD1IvDnHVA7hXWtGT4Xhw+/-server.ccl.net> X-Original-From: saied soliman Content-Type: multipart/alternative; boundary="----=_Part_14677356_1097172952.1497652836329" Date: Fri, 16 Jun 2017 22:40:36 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: saied soliman [saied1soliman*_*yahoo.com] ------=_Part_14677356_1097172952.1497652836329 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Gaussian 09 help contain many default functionals with dispersion correctio= ns such as wb97xd, B97D, ---. May be using one of these methods with a prop= er basis set seems enough for your system.Good luckSaied=20 On Saturday, June 17, 2017 12:19 AM, David Shobe avidshobe*yahoo.com wrote: =20 N.K.-- I suppose a literature search for "(density functional or dft) and dispersi= on" gives too many answers to be useful, but maybe just randomly pick a few= recent papers and see what density functionals they used?=C2=A0 Don't use = Google, but something that knows what and and or mean.=C2=A0 Hopefully your= university has a suitable literature database. --David Shobe =20 On Friday, June 16, 2017 11:20 AM, KARTHICK Neelamegam Kannan nkkarthic= k1021-#-gmail.com wrote: =20 =20 Sent to CCL by: "KARTHICK Neelamegam Kannan" [nkkarthick1021~~gmail.com] Hello, =C2=A0 I am a research scholar working on Chemical Physics. I use Density= =20 Functional Theory to study the weak molecular interactions. I am using=20 Gaussian09W program for simulating the molecular complexes. Can you please= =20 provide me information regarding the identification of dispersion=20 interactions in optimized molecular complexes? Moreover please help me by= =20 providing the input methods or keywords in Gaussian programme which is=20 required for studying the dispersion interactions. Because one of my papers= =20 got rejected recently, in which i had employed B3LYP methods . The reviewer= =20 commented me that B3LYP method is not appropriate to study the dispersion= =20 interactions. So Kindly help me on how to study the dispersion interactions= =20 in molecular complexes using Gaussian programme.=20 Regards, N. K. Karthick Research Scholar Department of Physics Thiagarajar College Madurai Tamilnadu India e mail id=C2=A0 nkkarthick1021 at gmail dot com -=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the ]|[ sign. You can alsoE-mail to subscribers: CHEMISTRY]|[ccl.net or use: =C2=A0 =C2=A0 =C2=A0E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net or use =C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 =20 ------=_Part_14677356_1097172952.1497652836329 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Gaussian 09 help contain many default functionals with dispersion co= rrections such as wb97xd, B97D, ---. May be using one of these methods with= a proper basis set seems enough for your system.
Good luck
Saied


On Saturday, June 17, 2017 12:19 AM, = David Shobe avidshobe*yahoo.com <owner-chemistry/./ccl.net> wrote:
<= /font>


N.K.--

I suppose a litera= ture search for "(density functional or dft) and dispersion" gives too many= answers to be useful, but maybe just randomly pick a few recent papers and= see what density functionals they used?  Don't use Google, but someth= ing that knows what and and or mean.  Hopefully your university has a = suitable literature database.

--David Shobe
<= div>


On Friday, June 16, 2017 11:20 AM, KA= RTHICK Neelamegam Kannan nkkarthick1021-#-gmail.com <owner-chemistry]|[c= cl.net> wrote:



Sent to CCL by: "= KARTHICK Neelamegam Kannan" [nkkarthick1021~~gmail.com]
Hello,
  I am a research scholar w= orking on Chemical Physics. I use Density
Functi= onal Theory to study the weak molecular interactions. I am using
=
Gaussian09W program for simulating the molecular complexes= . Can you please
provide me information regardin= g the identification of dispersion
interactions = in optimized molecular complexes? Moreover please help me by
providing the input methods or keywords in Gaussian programme = which is
required for studying the dispersion in= teractions. Because one of my papers
got rejecte= d recently, in which i had employed B3LYP methods . The reviewer
=
commented me that B3LYP method is not appropriate to study= the dispersion
interactions. So Kindly help me = on how to study the dispersion interactions
in m= olecular complexes using Gaussian programme.
Regards,
N. K. Karthick
Research Scholar
Departm= ent of Physics
Thiagarajar College
Madurai
Tamilnadu
India
e mail id  nkkarthick1021 at = gmail dot com



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