From owner-chemistry@ccl.net Wed Jul 23 07:08:01 2014 From: "Timur I Madzhidov timur.madzhidov|a|kpfu.ru" To: CCL Subject: CCL: Scholarship to enter Master Program in Chemoinformatics Message-Id: <-50341-140723031638-3762-lpniXhCdMNwtUyzmWHAH3g-.-server.ccl.net> X-Original-From: "Timur I Madzhidov" Date: Wed, 23 Jul 2014 03:16:37 -0400 Sent to CCL by: "Timur I Madzhidov" [timur.madzhidov_._kpfu.ru] We are looking for students that want to enter Master Program in Chemoinformatics and Molecular Modelling of Kazan Federal University. It is high-level program that works in close collaboration with Strasbourg University. Students will study: chemoinformatics, quantum chemistry, statistics, molecular modeling, programming and many others. Interested foreign students (outside Russia) can have a special scholarship that cover all expenses related to tuition fee, accomodation and travel (once a year). Scholarship holders also have some month salary that is actually rather small. For more information see http://abiturient.kpfu.ru/entrant/docs/F1076358588/Grant.pdf Documents can be accepted on-line (information on page http://kpfu.ru/priem). Deadline is 25 of July! Please do not hesitate to contact Timur Madzhidov (timur.madzhidov]-[kpfu.ru, tmadzhidov]-[gmail.com) if you are interested. From owner-chemistry@ccl.net Wed Jul 23 07:53:01 2014 From: "=?iso-8859-2?Q?Wojtek_P=B3onka?= w.plonka a fqs.pl" To: CCL Subject: CCL: [ccs] SCIGRESS - Computational chemistry software for experimentalists and teaching - Now also available for Mac Message-Id: <-50342-140723075105-8056-cCM/JQtdGQSC6IW02YwPDg a server.ccl.net> X-Original-From: =?iso-8859-2?Q?Wojtek_P=B3onka?= Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_4B983B9C565EFA49AFCFF31082854D6236E09BF1exchangefqsplco_" Date: Wed, 23 Jul 2014 11:50:40 +0000 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-2?Q?Wojtek_P=B3onka?= [w.plonka!=!fqs.pl] --_000_4B983B9C565EFA49AFCFF31082854D6236E09BF1exchangefqsplco_ Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: quoted-printable Dear All, Let me have the pleasure to announce that new version of SCIGRESS has just = been released. In addition to Windows and Linux platforms also Mac version is available in= this release. SCIGRESS is molecular design and modeling software designed with experiment= al chemists in mind formerly known as CAChe. Packed with broad range of computational methods with a unified, intuitive = GUI, SCIGRESS offers research possibilities on systems ranging from organic= molecules, to inorganics, polymers, materials systems (metals, oxides, ceramics, semic= onductors), and whole proteins, including quantum docking for drug design. Whether someone teaches computational chemistry, uses computational chemist= ry for research purposes, or has no experience with computational chemistry at all, SCIGRESS will sav= e time and efforts. For more information please have a look at: http://www.scigress.com/ To get a trial license, or request a Web seminar, please contact ccs _ fqs.pl Kindest regards, -- Wojciech Plonka Senior Scientist, Computational Chemistry and Life Science Group FQS Poland= Sp. z o.o. (Fujitsu Group), ul. Parkowa 11, 30-538 Krakow, Poland Phone: (+48) 12 429 4345 Mobile: (+48) 666 010 306 Fax: (+48 )12 429 6124 Email: w.plonka _ fqs.pl URL: www.fqs.pl --_000_4B983B9C565EFA49AFCFF31082854D6236E09BF1exchangefqsplco_ Content-Type: text/html; charset="iso-8859-2" Content-Transfer-Encoding: quoted-printable

Dear All,<= /p>

 

Let me have the pleasure to = announce that new version of SCIGRESS has just been released.

In addition to Windows and L= inux platforms also Mac version is available in this release.

 

SCIGRESS is molecular design= and modeling software designed with experimental chemists in mind formerly= known as CAChe.

 

Packed with broad range of c= omputational methods with a unified, intuitive GUI, SCIGRESS offers researc= h possibilities on systems ranging from organic molecules,

to inorganics, polymers, mat= erials systems (metals, oxides, ceramics, semiconductors), and whole protei= ns, including quantum docking for drug design.

 

Whether someone teaches comp= utational chemistry, uses computational chemistry for research purposes,

or has no experience with co= mputational chemistry at all, SCIGRESS will save time and efforts.

 

For more information please = have a look at:

http://www.scigress.com/

 

To get a trial license, or r= equest a Web seminar, please contact ccs _ fqs.pl

 

Kindest regards,<= /span>

--

Wojciech Plonka

Senior Scientist, Computatio= nal Chemistry and Life Science Group FQS Poland Sp. z o.o. (Fujitsu Group),= ul. Parkowa 11, 30-538 Krakow, Poland

Phone: (+48) 12 429 4345 Mobile: (+48) 66= 6 010 306 Fax: (+48 )12 429 6124

Email: w.plonk= a _ fqs.pl URL: www.fqs.pl

 

--_000_4B983B9C565EFA49AFCFF31082854D6236E09BF1exchangefqsplco_-- From owner-chemistry@ccl.net Wed Jul 23 15:01:01 2014 From: "Partha Sengupta anapspsmo[#]gmail.com" To: CCL Subject: CCL:G: Emission spectra Message-Id: <-50343-140723140910-4576-LZ2rMSFqNfbGPHSqPG9IrQ++server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=e89a8ffbab232b5d8e04fee03c84 Date: Wed, 23 Jul 2014 23:39:02 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo.]![.gmail.com] --e89a8ffbab232b5d8e04fee03c84 Content-Type: text/plain; charset=UTF-8 Friends, we are to get absorption spectra by TDDFT Method. But how can I get the emission spectral data for emission from excited state through Gaussian 09w? Partha -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --e89a8ffbab232b5d8e04fee03c84 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, we are to get absorption spectra=C2=A0 by TDDFT M= ethod. But how can I get the emission spectral data for emission from excit= ed state through Gaussian 09w?
Partha
= --
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidya= laya, Burdwan
--e89a8ffbab232b5d8e04fee03c84-- From owner-chemistry@ccl.net Wed Jul 23 17:38:00 2014 From: "Vasile Chis vasile.chis|,|phys.ubbcluj.ro" To: CCL Subject: CCL:G: Emission spectra Message-Id: <-50344-140723173530-30641-FK1JmAGTDAVrfjSZdHY0Ow__server.ccl.net> X-Original-From: Vasile Chis Content-Type: multipart/alternative; boundary=001a11c2c27c1179e104fee31e76 Date: Thu, 24 Jul 2014 00:34:52 +0300 MIME-Version: 1.0 Sent to CCL by: Vasile Chis [vasile.chis|*|phys.ubbcluj.ro] --001a11c2c27c1179e104fee31e76 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Partha, I would recommend the paper TD-DFT Assessment of Functionals for Optical 0=E2=88=920 Transitions in Solvated Dyes by Denis Jacquemin, Aure=CC=81lien Planchat, Carlo Adamo, and Benedetta Mennuc= ci published in JCTC, dx.doi.org/10.1021/ct300326f Basically, besides optimizing the molecule in the ground state you have to optimize the molecule in the excited state of interest. Thus, you will get the TD-KS energy for that state (E_ES(R^ES)) and the ground state SCF energy on the optimized geometry of the excited state (E_GS(R^ES)). Then, according to Fig.1 in the above mentioned paper, the vertical emission energy is simply obtained by subtracting E_GS(R^ES)) from (E_ES(R^ES)). Good luck! Vasile =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D Prof.dr. Vasile Chis Head of Department of Biomolecular Physics Babes-Bolyai University Faculty of Physics Kogalniceanu 1 RO-400084 Cluj-Napoca Romania Tel: +40264405300, ext. 5126 Fax: +40591906 vasile.chis|*|phys.ubbcluj.ro www.phys.ubbcluj.ro/~vasile.chis www.phys.ubbcluj.ro/raman =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D On Wed, Jul 23, 2014 at 9:09 PM, Partha Sengupta anapspsmo[#]gmail.com < owner-chemistry|*|ccl.net> wrote: > Friends, we are to get absorption spectra by TDDFT Method. But how can I > get the emission spectral data for emission from excited state through > Gaussian 09w? > Partha > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > --001a11c2c27c1179e104fee31e76 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Partha,=

I would recommend the paper=C2=A0

=
TD-DFT Assessment of Functionals for Optical 0=E2=88=920 Transitions in
Solvated Dyes

by
Denis Jacquemin, Aure=CC=81lien Planchat, Carlo Ad= amo, and Benedetta Mennucci

published in=C2=A0
JCTC,=C2=A0dx.doi.org/10.1021/ct300326f

<= /font>
Basically, besides optimizing the molecule in the ground state you h= ave to optimize the molecule in the excited state of interest. Thus, you wi= ll get the TD-KS energy for that state (E_ES(R^ES)) and the ground state SC= F energy on the optimized geometry of the excited state (E_GS(R^ES)). Then,= according to Fig.1 in the above mentioned paper, the vertical emission ene= rgy is simply obtained by=C2=A0subtracting=C2=A0E_GS(R^ES)) from=C2=A0(E_ES(R^ES)).

Good luck!
Vasile

=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Prof.dr. Vasile Chi= s
Head of Departm= ent of Biomolecular Physics
Babes-Bolyai University =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0=C2=A0
Faculty of Physics=C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0
Kogalniceanu 1=C2=A0
=
RO-400084 Cluj-Napoca
Romania=C2=A0 =C2=A0
Tel:=C2=A0 +4026440= 5300, ext. 5126
vasile.chis|*|phys.ubbcluj.ro=C2= =A0 =C2=A0=C2=A0
www.phys.ubbcluj.ro/raman
=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D



On Wed, Jul 23, 2014 at 9:09 PM, Partha = Sengupta anapspsmo[#]gmail.com <o= wner-chemistry|*|ccl.net> wrote:
Friends, we are to get abso= rption spectra=C2=A0 by TDDFT Method. But how can I get the emission spectr= al data for emission from excited state through Gaussian 09w?
Partha
--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidya= laya, Burdwan

--001a11c2c27c1179e104fee31e76-- From owner-chemistry@ccl.net Wed Jul 23 18:13:00 2014 From: "Jim Kress jimkress35|,|gmail.com" To: CCL Subject: CCL:G: Emission spectra Message-Id: <-50345-140723171003-29224-zAtfsLsAXu3fKNehdoFjMw!A!server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0088_01CFA698.EDFD8B50" Date: Wed, 23 Jul 2014 17:09:56 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35~!~gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0088_01CFA698.EDFD8B50 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Use ORCA. =20 http://www.cec.mpg.de/research/molecular-theory-and-spectroscopy/orca.htm= l?L=3D1 Jim =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com:_:ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com:_:ccl.net] On Behalf Of = Partha Sengupta anapspsmo[#]gmail.com Sent: Wednesday, July 23, 2014 2:09 PM To: Kress, Jim Subject: CCL:G: Emission spectra =20 Friends, we are to get absorption spectra by TDDFT Method. But how can = I get the emission spectral data for emission from excited state through = Gaussian 09w? Partha=20 --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan=20 ------=_NextPart_000_0088_01CFA698.EDFD8B50 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Use ORCA.=C2=A0

http://www.cec.mpg.de/research/molecular-theory-and-spec= troscopy/orca.html?L=3D1

Jim

 

From: = owner-chemistry+jimkress35=3D=3Dgmail.com:_:ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com:_:ccl.net] On Behalf = Of Partha Sengupta anapspsmo[#]gmail.com
Sent: Wednesday, = July 23, 2014 2:09 PM
To: Kress, Jim =
Subject: CCL:G: Emission = spectra

 

Friends, we are to get absorption spectra  by = TDDFT Method. But how can I get the emission spectral data for emission = > from excited state through Gaussian 09w?

Partha =

--
Dr. Partha Sarathi = Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan =

------=_NextPart_000_0088_01CFA698.EDFD8B50-- From owner-chemistry@ccl.net Wed Jul 23 20:22:00 2014 From: "Malgorzata Biczysko malgorzata.biczysko]~[sns.it" To: CCL Subject: CCL:G: Emission spectra Message-Id: <-50346-140723201916-15026-C8g0CzEvj1la+nnHCuT/uQ]_[server.ccl.net> X-Original-From: "Malgorzata Biczysko" Date: Wed, 23 Jul 2014 20:19:15 -0400 Sent to CCL by: "Malgorzata Biczysko" [malgorzata.biczysko * sns.it] Dear Partha, you can also use Gaussian 09 which since the revision A02 allows simulation of emission spectra line-shape (while more models are available since g09.D01). Off course for just computation of verical emission energies you may follow as mentioned by Dr. Vasile Chis Some hints at http://compchem.sns.it/sites/default/files/download/docs/vibronic_spectra_G09-A02.pdf Best, Goska