From owner-chemistry@ccl.net Fri Feb 1 00:53:00 2013 From: "Krati Joshi kjjulie.joshi:+:gmail.com" To: CCL Subject: CCL:G: Optimization of a single atom Message-Id: <-48165-130201000616-24916-MbbGbW8e9BaNntTj+iWctA/a\server.ccl.net> X-Original-From: "Krati Joshi" Date: Fri, 1 Feb 2013 00:06:16 -0500 Sent to CCL by: "Krati Joshi" [kjjulie.joshi^gmail.com] Dear All, I am calculating bindng energy of metals like Co, Zn, Pt etc with a N-donor ligand but the values are very large. It seems there is a problem in single atom optimization. I am using Gaussian 09 for all my calculations. Is there any special keyword needed for the single atom calculation. If anybody knows please help me. Thanks in advance. > From Krati Joshi kjjulie.joshi-at-gmail.com Catalysis Division National Chemical Laboratory, Pune From owner-chemistry@ccl.net Fri Feb 1 03:23:00 2013 From: "Mehboob Alam mehboob.cu,gmail.com" To: CCL Subject: CCL:G: Optimization of a single atom Message-Id: <-48166-130201032212-3775-nXymrcMd2arbYfUROlizRg,server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=20cf3079b9044a0cd104d4a5709d Date: Fri, 1 Feb 2013 13:52:05 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu/./gmail.com] --20cf3079b9044a0cd104d4a5709d Content-Type: text/plain; charset=ISO-8859-1 Hello Krati, For calculating any interaction energy between two systems it is very important to consider the basis set superposition error (BSSE). Besides this you must also use a suitable level of theory for your calculation which you can find through literature survey. Hope it will help. With best regards, Md. Mehboob Alam SRF-CSIR University of Calcutta, India On Fri, Feb 1, 2013 at 10:36 AM, Krati Joshi kjjulie.joshi:+:gmail.com < owner-chemistry%ccl.net> wrote: > > Sent to CCL by: "Krati Joshi" [kjjulie.joshi^gmail.com] > Dear All, > > > > I am calculating bindng energy of metals like Co, Zn, Pt etc with a > N-donor ligand but the values are very large. It seems there is a problem > in single atom optimization. I am using Gaussian 09 for all my > calculations. Is there any special keyword needed for the single atom > calculation. If anybody knows please help me. Thanks in advance. > > > > From > Krati Joshi > kjjulie.joshi-at-gmail.com > Catalysis Division > National Chemical Laboratory, Pune> > > --20cf3079b9044a0cd104d4a5709d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Krati,

For calculating any interaction energy betw= een two systems it is very important to consider the basis set superpositio= n error (BSSE). Besides this you must also use a suitable level of theory f= or your calculation which you can find through literature survey.=A0

Hope it will help.

With best r= egards,
Md. Mehboob Alam
SRF-CSIR
University = of Calcutta, India

On Fri, Feb 1, 2013 at= 10:36 AM, Krati Joshi kjjulie.joshi:+:gmail.c= om <owner-chemistry%ccl.net> wrote:

Sent to CCL by: "Krati =A0Joshi" [kjjulie.joshi^gmail.com]
Dear All,



I am calculating bindng energy of metals like Co, Zn, Pt etc with a N-donor= ligand but the values are very large. It seems there is a problem in singl= e atom optimization. I am using Gaussian 09 for all my calculations. Is the= re any special keyword needed for the single atom calculation. If anybody k= nows please help me. Thanks in advance.


> From
Krati Joshi
kjjulie.jos= hi-at-gmail.com
Catalysis Division
National Chemical Laboratory, Pune



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY%ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST%ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--20cf3079b9044a0cd104d4a5709d-- From owner-chemistry@ccl.net Fri Feb 1 12:10:00 2013 From: "Victor Rosas Garcia rosas.victor++gmail.com" To: CCL Subject: CCL:G: Optimization of a single atom Message-Id: <-48167-130201113016-25905-jaRMt2Lxnfm0DFxJjsoppQ^server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=20cf307cfeccb74b5d04d4ac4161 Date: Fri, 1 Feb 2013 10:30:08 -0600 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor~!~gmail.com] --20cf307cfeccb74b5d04d4ac4161 Content-Type: text/plain; charset=ISO-8859-1 Hello Krati, What do you mean by "single atom optimization"? Are you having problems achieving a self-consistent field? or are you trying to do a geometry optimization on a single atom, which lacks any geometric degrees of freedom to optimize? Please clarify Victor 2013/1/31 Krati Joshi kjjulie.joshi:+:gmail.com > > Sent to CCL by: "Krati Joshi" [kjjulie.joshi^gmail.com] > Dear All, > > > > I am calculating bindng energy of metals like Co, Zn, Pt etc with a > N-donor ligand but the values are very large. It seems there is a problem > in single atom optimization. I am using Gaussian 09 for all my > calculations. Is there any special keyword needed for the single atom > calculation. If anybody knows please help me. Thanks in advance. > > > > From > Krati Joshi > kjjulie.joshi-at-gmail.com > Catalysis Division > National Chemical Laboratory, Pune> > > --20cf307cfeccb74b5d04d4ac4161 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Krati,

What do you mean by "single atom optimization"= ;?=A0 Are you having problems achieving a self-consistent field? or are you= trying to do a geometry optimization on a single atom, which lacks any geo= metric degrees of freedom to optimize?

Please clarify

Victor

2013/1/3= 1 Krati Joshi kjjulie.joshi:+:gmail.com <owner-chemistry^^ccl.net>

Sent to CCL by: "Krati =A0Joshi" [kjjulie.joshi^gmail.com]
Dear All,



I am calculating bindng energy of metals like Co, Zn, Pt etc with a N-donor= ligand but the values are very large. It seems there is a problem in singl= e atom optimization. I am using Gaussian 09 for all my calculations. Is the= re any special keyword needed for the single atom calculation. If anybody k= nows please help me. Thanks in advance.


> From
Krati Joshi
kjjulie.jos= hi-at-gmail.com
Catalysis Division
National Chemical Laboratory, Pune



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^^ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST^^ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--20cf307cfeccb74b5d04d4ac4161--