From owner-chemistry@ccl.net Sat Jun 17 10:55:01 2017 From: "Satur Calvo Losada asenruhup_._hotmail.com" To: CCL Subject: CCL:G: clarification -input methods to study the dispersion interactions Message-Id: <-52856-170617041418-26666-fkVyrLihrAr/wyt7U92UNw.:.server.ccl.net> X-Original-From: Satur Calvo Losada Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_AM5P194MB0051FB4E8BEC778F5E0B28B6BCC60AM5P194MB0051EURP_" Date: Sat, 17 Jun 2017 08:14:11 +0000 MIME-Version: 1.0 Sent to CCL by: Satur Calvo Losada [asenruhup(-)hotmail.com] --_000_AM5P194MB0051FB4E8BEC778F5E0B28B6BCC60AM5P194MB0051EURP_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear N. K. In our laboratory we have tested LCwPBE and wB97XD in mononuclear and dinuc= lear Cu complexes and they turned out to be very successful (see Calvo-Losa= da JPC 2015, 119, 1243-1258) In fact, a different mechanism for the click CuAAC reaction was proposed (a= gainst previous results based on B3LYP calculations) Dr. Saturnino Calvo Losada Dep. Qu=EDmica F=EDsica Univ M=E1laga Get Outlook for iOS ________________________________ > From: owner-chemistry+asenruhup=3D=3Dhotmail.com]_[ccl.net on behalf of David Shobe avidshobe*yahoo= .com Sent: Friday, June 16, 2017 7:39:53 PM To: Calvo-Losada, Saturnino Subject: CCL:G: clarification -input methods to study the dispersion intera= ctions 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? Don't use Googl= e, but something that knows what and and or mean. Hopefully your universit= y has a suitable literature database. --David Shobe On Friday, June 16, 2017 11:20 AM, KARTHICK Neelamegam Kannan nkkarthick102= 1-#-gmail.com wrote: Sent to CCL by: "KARTHICK Neelamegam Kannan" [nkkarthick1021~~gmail.com] Hello, I am a research scholar working on Chemical Physics. I use Density Functional Theory to study the weak molecular interactions. I am using Gaussian09W program for simulating the molecular complexes. Can you please provide me information regarding 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 interactions. Because one of my papers got rejected 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 molecular complexes using Gaussian programme. Regards, N. K. Karthick Research Scholar Department of Physics Thiagarajar College Madurai Tamilnadu India e mail id 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 u= se:E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml
Dear N. K.
In our laboratory we have tested LCwPBE and wB= 97XD in mononuclear and dinuclear Cu complexes and they turned out to be ve= ry successful (see Calvo-Losada JPC 2015, 119, 1243-1258)
In fact, a different mechanism for the click C= uAAC reaction was proposed (against previous results based on B3LYP calcula= tions) 

Dr. Saturnino Calvo Losada
Dep. Qu=EDmica F=EDsica
Univ M=E1laga

Get Outl= ook for iOS
From: owner-chemistry+a= senruhup=3D=3Dhotmail.com]_[ccl.net <owner-chemistry+asenruhup=3D=3Dho= tmail.com]_[ccl.net> on behalf of David Shobe avidshobe*yahoo.com <owner-chemistry]_[ccl.net>
Sent: Friday, June 16, 2017 7:39:53 PM
To: Calvo-Losada, Saturnino
Subject: CCL:G: clarification -input methods to study the dispersion= interactions
 
N.K.--

I suppose a literature se= arch for "(density functional or dft) and dispersion" gives too m= any 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 something that knows what and and or mean.  Hop= efully your university has a suitable literature database.

--David Shobe



On Friday, June 16, 2017 1= 1:20 AM, KARTHICK Neelamegam Kannan nkkarthick1021-#-gmail.com <owner-ch= emistry]|[ccl.net> wrote:



Sent to CCL by: "KARTHICK Neelamegam Kannan" [nk= karthick1021~~gmail.com]
Hello,
  I am a research scholar working on Chemical Physics= . I use Density
Functional Theory to study the weak molecular interactions= . I am using
Gaussian09W program for simulating the molecular complexes= . Can you please
provide me information regarding the identification of dis= persion
interactions in optimized molecular complexes? Moreover pl= ease help me by
providing the input methods or keywords in Gaussian progra= mme which is
required for studying the dispersion interactions. Because= one of my papers
got rejected recently, in which i had employed B3LYP metho= ds . The reviewer
commented me that B3LYP method is not appropriate to study= the dispersion
interactions. So Kindly help me on how to study the disper= sion interactions
in molecular complexes using Gaussian programme.

Regards,
N. K. Karthick
Research Scholar
Department of Physics
Thiagarajar College
Madurai
Tamilnadu
India
e mail id  nkkarthick1021 at gmail dot com



-=3D This is automatically added to each message by the ma= iling script =3D-
To recover the email address of the author of the message,= please change
the strange characters on the top line to the ]|[ sign. Yo= u can also

E-mail to subscribers: CHEMISTRY]|[ccl.net or use:
     

     










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