From owner-chemistry -8 at 8- ccl.net Fri Jun 16 16:30:01 2017 From: "David Shobe avidshobe*yahoo.com" To: CCL Subject: CCL:G: clarification -input methods to study the dispersion interactions Message-Id: <-52854-170616134400-15474-BZ3ZruyQLjACxJ1vDIoyRw+/-server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="----=_Part_14419029_194096939.1497634793414" Date: Fri, 16 Jun 2017 17:39:53 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Shobe [avidshobe]*[yahoo.com] ------=_Part_14419029_194096939.1497634793414 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_14419029_194096939.1497634793414 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
N.K.--
<= div id=3D"yui_3_16_0_ym19_1_1497632241350_26318">
I suppose a literature search for "(densi= ty 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 funct= ionals they used?  Don't use Google, but something that knows what and= and or mean.  Hopefully your university has a suitable literature dat= abase.

--David Shobe



On Fri= day, June 16, 2017 11:20 AM, KARTHICK Neelamegam Kannan nkkarthick1021-#-gm= ail.com <owner-chemistry]*[ccl.net> wrote:


<= div class=3D"y_msg_container">

S= ent to CCL by: "KARTHICK Neelamegam Kannan" [nkkarthick1021~~gmail.com]
=
Hello,
  I am a rese= arch scholar working on Chemical Physics. I use Density
Functional Theory to study the weak molecular interactions. I am u= sing
Gaussian09W program for simulating the mole= cular complexes. Can you please
provide me infor= mation regarding the identification of dispersion
interactions in optimized molecular complexes? Moreover please help me by=
providing the input methods or keywords in Gaus= sian programme which is
required for studying th= e dispersion interactions. Because one of my papers
got rejected recently, in which i had employed B3LYP methods . The revi= ewer
commented me that B3LYP method is not appro= priate to study the dispersion
interactions. So = Kindly help me on how to study the dispersion interactions
in molecular complexes using Gaussian programme.

Regards,
N= . K. Karthick
Research Scholar
Department of Physics
Thiagarajar Colleg= e
Madurai
Tamilnadu
=
India
e mail id  nkka= rthick1021 at gmail dot com



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