From owner-chemistry@ccl.net Sun Sep 2 08:52:00 2012 From: "Marcin Sterniczuk m.sterniczuk*ichtj.waw.pl" To: CCL Subject: CCL:G: atomic spin densities Message-Id: <-47519-120902084033-6048-+bQAcghonfJT77YdtW2wWw]=[server.ccl.net> X-Original-From: "Marcin Sterniczuk" Date: Sun, 2 Sep 2012 08:40:31 -0400 Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk],[ichtj.waw.pl] Hello, I`m user of Gaussian program and I have a question about "Mulliken atomic spin densities". In quantum chemistry we have: spin densities and spin population. In Gaussian output the "Mulliken atomic spin densities" have not a units, summary spin densities for all atoms in molecule is equal 1. I think that the spin desnities shuld have a units. So what is unit of this parameter in Gaussian output? It is really spin densities? mayby it is spin population of unpaired electron? From owner-chemistry@ccl.net Sun Sep 2 10:26:00 2012 From: "Soumen Ghosh soumenrkmrc08#%#gmail.com" To: CCL Subject: CCL:G: Excited state energy calculation using TD DFT in Gaussian09 Message-Id: <-47520-120902102340-11475-+4gZDyeX03a93fLVFd5IAQ:-:server.ccl.net> X-Original-From: "Soumen Ghosh" Date: Sun, 2 Sep 2012 10:23:26 -0400 Sent to CCL by: "Soumen Ghosh" [soumenrkmrc08:-:gmail.com] Hi, I am doing calculations in Gaussian09.As we know that it is possible to calculate energy needed for electronic transition between different molecular orbitals of a molecule using TDDFT, is there any keyword available to calculate the exact energy of those excited states using TDDFT.If possible please tell me the format of the input file. Thanks in advance. Soumen Ghosh soumenrkmrc08**gmail.com IIT Bombay,Powai Mumbai-400076 From owner-chemistry@ccl.net Sun Sep 2 22:21:00 2012 From: "Prof. Dr. N. Sekar nethi.sekar/a\gmail.com" To: CCL Subject: CCL:G: Excited state energy calculation using TD DFT in Gaussian09 Message-Id: <-47521-120902221810-25594-sGpDLK6s7hQEu9gfCShCAg!^!server.ccl.net> X-Original-From: "Prof. Dr. N. Sekar" Content-Type: multipart/alternative; boundary=14dae934059bae9fbc04c8c2bfee Date: Mon, 3 Sep 2012 07:47:51 +0530 MIME-Version: 1.0 Sent to CCL by: "Prof. Dr. N. Sekar" [nethi.sekar##gmail.com] --14dae934059bae9fbc04c8c2bfee Content-Type: text/plain; charset=ISO-8859-1 Dear Suman, If you have run TD for n states all the nstates and their corresponding vertical energy values can be found from the output files. The DFT opt output file itself will give you the various orbitals below HOMO and above LUMO. The energy gap betweeen the allowed transitions (as given by TD) can bee seen with the electronic transition occuring. On Sun, Sep 2, 2012 at 7:53 PM, Soumen Ghosh soumenrkmrc08#%#gmail.com < owner-chemistry-#-ccl.net> wrote: > > Sent to CCL by: "Soumen Ghosh" [soumenrkmrc08:-:gmail.com] > Hi, > I am doing calculations in Gaussian09.As we know that it is possible to > calculate energy needed for electronic transition between different > molecular > orbitals of a molecule using TDDFT, is there any keyword available to > calculate > the exact energy of those excited states using TDDFT.If possible please > tell me > the format of the input file. > Thanks in advance. > > > > Soumen Ghosh > soumenrkmrc08**gmail.com > IIT Bombay,Powai > Mumbai-400076> > > -- Thanks and regards Prof. Dr. N. Sekar CCol FSDC Co-ordinator, UGC-CAS and Professor in Tinctorial Chemistry Dyestuff Technology Department Institute of Chemical Technology (formerly UDCT) Matunga, Mumbai-400019 Mob +91-9867958452 n.sekar-#-ictmumbai.edu.in sekarnm-#-rediffmail.com drnsekar4562000-#-yahoo.co.in website: http://ictmumbai.edu.in/Fac_FacDetails.aspx?fidno=116 --14dae934059bae9fbc04c8c2bfee Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Suman,
If you have run TD for n states all the nstates = and their corresponding vertical energy values can be found from the output= files.=A0 The DFT opt output file itself will give you the various orbital= s below HOMO and above LUMO.=A0 The energy gap betweeen the allowed transit= ions (as given by TD) can bee seen with the electronic transition occuring.=

On Sun, Sep 2, 2012 at 7:53 PM, Soumen= Ghosh soumenrkmrc08#%#gmail.com <o= wner-chemistry-#-ccl.net> wrote:

Sent to CCL by: "Soumen =A0Ghosh" [soumenrkmrc08:-:gmail.com]
Hi,
=A0 I am doing calculations in Gaussian09.As we know that it is possible to=
calculate energy needed for electronic transition between different molecul= ar
orbitals of a molecule using TDDFT, is there any keyword available to calcu= late
the exact energy of those excited states using TDDFT.If possible please tel= l me
the format of the input file.
=A0 =A0 =A0 Thanks in advance.



Soumen Ghosh
soumenrkmrc08**gmail.com=
IIT Bombay,Powai
Mumbai-400076



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--
Thanks and regards=

Prof. Dr. N. Sekar=A0=A0 CCol FSDC
Co-ordinator, UGC-CAS and Pro= fessor in Tinctorial Chemistry
Dyestuff Technology Department
Institu= te of Chemical Technology (formerly UDCT)
Matunga, Mumbai-400019

Mob +91-9867958452
n.sekar-#-ictmumbai.edu.in
sekarnm-#-rediffmail.= com
drnsekar45= 62000-#-yahoo.co.in
=A0

--14dae934059bae9fbc04c8c2bfee--