From owner-chemistry@ccl.net Sun Nov 16 06:59:01 2014 From: "Partha Sengupta anapspsmo-#-gmail.com" To: CCL Subject: CCL:G: Percentage contribution of atomic orbitals to HOMO and LUMO Message-Id: <-50751-141116065634-27982-l5oLo9itXFejfOI0sVxG8w[*]server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=089e0160b7cc583ee20507f88de1 Date: Sun, 16 Nov 2014 17:26:28 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo#gmail.com] --089e0160b7cc583ee20507f88de1 Content-Type: text/plain; charset=UTF-8 *Dr. CH. Ramesh Kumar, For calculation of % in G09 you have to put pop=(orbitals=n) in the route section along with basis set and DFT protocol i.e. B3LYP/6-31g(d) etc..* On Wed, Nov 12, 2014 at 7:30 AM, Adam Tenderholt atenderholt-$-gmail.com < owner-chemistry#ccl.net> wrote: > Hi Tamil, > > I initially wrote QMForge (http://qmforge.sourceforge.net) for basically > this reason, although I was interested in groups of atomic orbitals (e.g. > Mo d or S p). QMForge allows you to specify "fragments" that correspond to > individual or groups of atomic orbitals. Presumably you're not interested > in every single atomic orbital, but a rather a subset of atoms. > > Best regards, > > Adam > > > On Mon, Nov 10, 2014 at 11:06 PM, Tamilmani Selvaraj stamilmani89 : > gmail.com wrote: > >> Thanks all for your suggestions. Already i tried with GaussSum software. >> It gives only the energy of HOMO and LUMO levels. But I would like to >> calculate the percentage contribution of each atomic orbital of individual >> atoms for a given compound. >> >> On Fri, Nov 7, 2014 at 8:35 PM, Ramesh Kumar rameshchitumalla*o*gmail.com >> wrote: >> >>> 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.>>>> E-mail to subscribers: CHEMISTRY ~ ccl.net or use:>>>> >>>> E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use>>>> >>>> >>>> >>> >>> >>> -- >>> >>> *With Best Regards* >>> >>> *Dr. CH. Ramesh Kumar* >>> Post Doctoral Research Fellow >>> Cyclotron Research Centre, >>> Pusan National University, Busan. >>> Republic of Korea, 609735 >>> >>> >> >> >> -- >> *-*tamil*-* >> >> >> > -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --089e0160b7cc583ee20507f88de1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dr. CH.= Ramesh Kumar, For calculation of % in G09 you have to put pop=3D(orbitals= =3Dn) in the route section along with basis set and DFT=C2=A0protocol=C2=A0= i.e. B3LYP/6-31g(d) etc..

On Wed, Nov 12, 2014 at 7:30 AM, Adam Tenderholt ate= nderholt-$-gmail.com <= ;owner-chemist= ry#ccl.net> wrote:
Hi Tamil,

I initially wrote QMForge (http://qmforge.sourcefor= ge.net) for basically this reason, although I was interested in groups = of atomic orbitals (e.g. Mo d or S p). QMForge allows you to specify "= fragments" that correspond to individual or groups of atomic orbitals.= Presumably you're not interested in every single atomic orbital, but a= rather a subset of atoms.

Best regards,

Adam

<= br>
On Mon, Nov 10, 2014 at 11:06 PM, Tamilmani S= elvaraj stamilmani89 : gmail= .com <owner-chemistry(-)ccl.net> wrote:
Thanks all for your suggestions.= Already i tried with GaussSum software. It gives only the energy of HOMO a= nd LUMO levels. But I would like to calculate the percentage contribution o= f each atomic orbital of individual atoms for a given compound.=C2=A0

On Fri, Nov 7, 2014 at = 8:35 PM, Ramesh Kumar rameshchitumalla*o*gmail.com <owner-chemistry%ccl.net> w= rote:
Yo= u can do it with GaussSum software (freeware), after performing a single po= int calculation in G09.
Use POP=3Dfull density=3Da= ll 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]=3D[= gmail.com <owne= r-chemistry ~ 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.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY ~ ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEMISTRY-REQUEST ~ ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=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
 =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

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





--

<= font color=3D"#20124d">With Best Regards

Dr. CH. Ramesh Kumar
Post Doctoral Research Fellow
Cyclotron Re= search Centre,
Pusan National Unive= rsity, Busan.
Republic of Korea, 609735





-- =
-t= amil= -






--
Dr. Partha Sarathi Sengupta
Associate Professor
= Vivekananda Mahavidyalaya, Burdwan
--089e0160b7cc583ee20507f88de1-- From owner-chemistry@ccl.net Sun Nov 16 10:39:01 2014 From: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer jerome.kieffer-x-terre-adelie.org" To: CCL Subject: CCL: B/W or Color laser printer recommendation Message-Id: <-50752-141116034712-6429-bQVNL7jnqiiDfdA/hUKhvg~!~server.ccl.net> X-Original-From: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 16 Nov 2014 09:47:03 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer [jerome.kieffer^terre-adelie.org] On Sat, 15 Nov 2014 15:10:57 -0500 "Joe Leonard jleonard42,,gmail.com" wrote: > Folks, can anybody recommend a B&W or color laser printer that has good/useful Mac compatibility? Price would be in the 200-400 usd range, ideally, but I am interested in good, working hardware more than a specific price. I personally own a HP laserjet 1515N and I am fully happy with it. It is interfaced via the network, HP provides open source driver for CUPS (which is what is used by Apple for printing). If the printer has Postscript or PCL support you should not have any driver issue with it. HTH -- Jérôme Kieffer