From owner-chemistry@ccl.net Fri Nov 7 07:25:01 2014 From: "Tamilmani Selvaraj stamilmani89]=[gmail.com" To: CCL Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50711-141107002439-7338-6EcaXVDyVUTrvgKN6rN2Tg++server.ccl.net> X-Original-From: "Tamilmani Selvaraj" Date: Fri, 7 Nov 2014 00:24:35 -0500 Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] IIT Madras, Chennai Hello, This is Tamil from IIT madras, Chennai. Currently I am working in transition metal complexes. I am using G09. I need to calculate percentage contribution of atomic orbitals to HOMO and LUMO. I don't know how to do that. Please let me know how to calculate it. From owner-chemistry@ccl.net Fri Nov 7 09:25:00 2014 From: "Cornie Van Sittert Cornie.VanSittert]![nwu.ac.za" To: CCL Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50712-141107091223-6208-9iQ6bxCvAiUmby904AEr1w[*]server.ccl.net> X-Original-From: "Cornie Van Sittert" Content-Type: multipart/mixed; boundary="=__Part9BAE9E28.0__=" Date: Fri, 07 Nov 2014 16:12:08 +0200 Mime-Version: 1.0 Sent to CCL by: "Cornie Van Sittert" [Cornie.VanSittert|*|nwu.ac.za] This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__Part9BAE9E28.0__= Content-Type: multipart/alternative; boundary="=__Part9BAE9E28.1__=" --=__Part9BAE9E28.1__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Tamil, =20 You could use Chemissian. [www.chemissian.com] =20 Cornie =20 Vrywaringsklousule / Disclaimer: http://www.nwu.ac.za/it/gov-man/disclaimer= .html >>> "Tamilmani Selvaraj stamilmani89]=3D[gmail.com" 2014/11/07 07:24 AM >>> Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] IIT Madras, Chennai Hello, This is Tamil from IIT madras, Chennai. Currently I am working in = transition metal complexes. I am using G09. I need to calculate percentage = contribution of atomic orbitals to HOMO and LUMO. I don't know how to do = that. Please let me know how to calculate it. -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=__Part9BAE9E28.1__= Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Content-Description: HTML
Tamil,
 
You could use Chemissian.  [www.chemissian.com]
 
Cornie

 

Vrywaringsklousule / Disclaimer: http://www.nwu.ac.za/it/gov-man/disclaimer.html

>>> "Tamilmani Selvaraj stamilmani89]=3D[gmail.com= " <owner-chemistry[#]ccl.net> 2014/11/07 07:24 AM >>>

S= ent to CCL by: "Tamilmani   Selvaraj" [stamilmani89[*]gmail.com]<= BR>IIT Madras, Chennai


Hello,
This is Tamil from IIT madras, = Chennai. Currently I am working in transition metal complexes. I am using = G09. I need to calculate percentage contribution of atomic orbitals to = HOMO and LUMO. I don't know how to do that. Please let me know how to = calculate it.



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--=__Part9BAE9E28.1__=-- --=__Part9BAE9E28.0__=-- From owner-chemistry@ccl.net Fri Nov 7 10:38:00 2014 From: "Aleksey Kuznetsov aleksey73kuznets-*-gmail.com" To: CCL Subject: CCL:G: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50713-141107102232-493-usxS4qVCIS3f7UlSwkzbZQ*o*server.ccl.net> X-Original-From: "Aleksey Kuznetsov" Date: Fri, 7 Nov 2014 10:22:31 -0500 Sent to CCL by: "Aleksey Kuznetsov" [aleksey73kuznets[]gmail.com] Hi Tamil, you can use the following keyword in the command line: pop=(orbitals). Also, you will need to specify fragments within your molecular system using the keyword 'fragment' as described in the following section of the G09 manual: http://www.gaussian.com/g_tech/g_ur/m_molspec.htm In the output, you should obtain contributions of different fragments and contributions of different atomic orbitals in HOMO and LUMO of your system. Hope it answers your question. Best regards, Aleksey. From owner-chemistry@ccl.net Fri Nov 7 11:12:00 2014 From: "Ramesh Kumar rameshchitumalla*o*gmail.com" To: CCL Subject: CCL:G: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50714-141107103509-6468-14PNYZ4FK9EcPcvMze56wg],[server.ccl.net> X-Original-From: Ramesh Kumar Content-Type: multipart/alternative; boundary=e89a8f839d7d2c34ad05074625a0 Date: Sat, 8 Nov 2014 00:05:36 +0900 MIME-Version: 1.0 Sent to CCL by: Ramesh Kumar [rameshchitumalla-#-gmail.com] --e89a8f839d7d2c34ad05074625a0 Content-Type: text/plain; charset=UTF-8 You can do it with GaussSum software (freeware), after performing a single point calculation in G09. Use POP=full density=all keywords in Gaussian. Follow the below link for more info, http://gausssum.sourceforge.net/DocBook/ch06s02.html On Fri, Nov 7, 2014 at 2:24 PM, Tamilmani Selvaraj stamilmani89]=[gmail.com wrote: > > Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] > IIT Madras, Chennai > > > Hello, > This is Tamil from IIT madras, Chennai. Currently I am working in > transition metal complexes. I am using G09. I need to calculate percentage > contribution of atomic orbitals to HOMO and LUMO. I don't know how to do > that. Please let me know how to calculate it.> > > -- *With Best Regards* *Dr. CH. Ramesh Kumar* Post Doctoral Research Fellow Cyclotron Research Centre, Pusan National University, Busan. Republic of Korea, 609735 --e89a8f839d7d2c34ad05074625a0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You can do it with= GaussSum software (freeware), after performing a single point calculation = in G09.
Use POP=3Dfull den= sity=3Dall keywords in Gaussian.

Follow the below link for more info,
http://gausssum.sourceforge.net/Do= cBook/ch06s02.html

On Fri, Nov 7, 2014 at 2:24 PM, Tamilmani Selvaraj sta= milmani89]=3D[gmail.com = <owner-chem= istry,ccl.net> wrote:

Sent to CCL by: "Tamilmani=C2=A0 =C2=A0Selvaraj" [stamilmani89[*]= gmail.com]
IIT Madras, Chennai


Hello,
This is Tamil from IIT madras, Chennai. Currently I am working in transitio= n metal complexes. I am using G09. I need to calculate percentage contribut= ion of atomic orbitals to HOMO and LUMO. I don't know how to do that. P= lease let me know how to calculate it.



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--

Dr. CH. Ramesh Ku= mar
= Post Doctoral Research Fellow
Cyclotron Research Centre,
Pusan National University, Busan.
Republic of Korea, 609735


--e89a8f839d7d2c34ad05074625a0-- From owner-chemistry@ccl.net Fri Nov 7 20:07:01 2014 From: "Tian Lu sobereva : sina.com" To: CCL Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50715-141107181335-19470-swZKIusWQsiwSs6K+Ci8+A:_:server.ccl.net> X-Original-From: "Tian Lu" Date: Fri, 7 Nov 2014 18:13:34 -0500 Sent to CCL by: "Tian Lu" [sobereva ~~ sina.com] Hi, I suggest you use Multiwfn (http://multiwfn.codeplex.com) to compute the orbital composition, which is freely-available and very easy-to-use. Multiwfn supports four methods to calculate the atomic contribution (1) Mulliken (2) SCPA (3) Stout-Politzer (4) NAO method Commonly (4) is the most ideal one but (1) or (2) works equally well when diffusion functions are not used. Please follow the examples in Section 4.8 of the manual, the theory aspects are introduced in Section 3.10. Best wishes, Tian Lu Beijing Kein Research Center for Natural Sciences Beijing, P. R. China ----- Original Message ----- > From: "Tamilmani Selvaraj stamilmani89]=[gmail.com" To: "Lu, Tian " Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Date: 2014-11-07 13:24 Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] IIT Madras, Chennai Hello, This is Tamil from IIT madras, Chennai. Currently I am working in transition metal complexes. I am using G09. I need to calculate percentage contribution of atomic orbitals to HOMO and LUMO. I don't know how to do that. Please let me know how to calculate it.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Nov 7 22:43:01 2014 From: "Bijan Mondal mondal.bijan]_[gmail.com" To: CCL Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50716-141107215440-4529-1w0UbEQrBEO8V5gpRARwcw===server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=20cf307cfcbcaad6840507500c92 Date: Sat, 8 Nov 2014 08:24:34 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan(!)gmail.com] --20cf307cfcbcaad6840507500c92 Content-Type: text/plain; charset=ISO-8859-1 Hi tamil, You can use gaussum package. Its freely available. Best, Bijan On 8 Nov 2014 08:12, "Tian Lu sobereva : sina.com" wrote: > > Sent to CCL by: "Tian Lu" [sobereva ~~ sina.com] > Hi, > > I suggest you use Multiwfn (http://multiwfn.codeplex.com) to compute the > orbital composition, which is freely-available and very easy-to-use. > Multiwfn supports four methods to calculate the atomic contribution > (1) Mulliken > (2) SCPA > (3) Stout-Politzer > (4) NAO method > Commonly (4) is the most ideal one but (1) or (2) works equally well when > diffusion functions are not used. Please follow the examples in Section 4.8 > of the manual, the theory aspects are introduced in Section 3.10. > > Best wishes, > > Tian Lu > Beijing Kein Research Center for Natural Sciences > Beijing, P. R. China > > > ----- Original Message ----- > > From: "Tamilmani Selvaraj stamilmani89]=[gmail.com" ccl.net> > To: "Lu, Tian " > Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO > Date: 2014-11-07 13:24 > > > > Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com] > IIT Madras, Chennai > Hello, > This is Tamil from IIT madras, Chennai. Currently I am working in > transition metal complexes. I am using G09. I need to calculate percentage > contribution of atomic orbitals to HOMO and LUMO. I don't know how to do > that. Please let me know how to calculate it.http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --20cf307cfcbcaad6840507500c92 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi tamil,
You can use gaussum package.
Its freely available.
Best,
Bijan

On 8 Nov 2014 08:12, "Tian Lu sobereva : sina.com" <owner-chemistry]![ccl.net> wrote:

Sent to CCL by: "Tian=A0 Lu" [sobereva ~~ sina.com]
Hi,

I suggest you use Multiwfn (http://multiwfn.codeplex.com) to compute the orbital compos= ition, which is freely-available and very easy-to-use. Multiwfn supports fo= ur methods to calculate the atomic contribution
(1) Mulliken
(2) SCPA
(3) Stout-Politzer
(4) NAO method
Commonly (4) is the most ideal one but (1) or (2) works equally well when d= iffusion functions are not used. Please follow the examples in Section 4.8 = of the manual, the theory aspects are introduced in Section 3.10.

Best wishes,

Tian Lu
Beijing Kein Research Center for Natural Sciences
Beijing, P. R. China


----- Original Message -----
> From: "Tamilmani Selvaraj stamilmani89]=3D[gmail.com" <owner-chemistry[-]ccl.net>
To: "Lu, Tian " <sobereva[-]sina.com>
Subject: CCL: Percentage contribution of atomic orbitals to HOMO and LUMO Date: 2014-11-07 13:24



Sent to CCL by: "Tamilmani Selvaraj" [stamilmani89[*]gmail.com]
IIT Madras, Chennai
Hello,
This is Tamil from IIT madras, Chennai. Currently I am working in transitio= n metal complexes. I am using G09. I need to calculate percentage contribut= ion of atomic orbitals to HOMO and LUMO. I don't know how to do that. P= lease let me know how to calculate it.http://www.ccl.net/cgi-bin/ccl/sen= d_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net= /spammers.txt


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--20cf307cfcbcaad6840507500c92-- From owner-chemistry@ccl.net Fri Nov 7 23:18:01 2014 From: "Shawkat Islam sislam/./swin.edu.au" To: CCL Subject: CCL: How to crate SLAB with multiple layers and vacuum Message-Id: <-50717-141107223538-7401-38Pe7fmOgiRS0g/8Q3xFcw[#]server.ccl.net> X-Original-From: "Shawkat Islam" Date: Fri, 7 Nov 2014 22:35:37 -0500 Sent to CCL by: "Shawkat Islam" [sislam**swin.edu.au] Dear ALL, I want to study interaction of molecule with a particular surface. So I want to create SLAB with multiple layers and vacuum for a FCC 111 surface. Is there any free software to do so? Iy yes, could you please suggest me. I am novice in this field, can anyone help me to sort this out. Thanks Shawkat Australia sislam]~[swin.edu.au