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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