From owner-chemistry@ccl.net Tue Aug 5 15:41:00 2014 From: "Partha Sengupta anapspsmo . gmail.com" To: CCL Subject: CCL:G: TDDFT of emission spectra Message-Id: <-50384-140804144844-26726-Db3mnenft7R0sWOD7JVpiA~~server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a11381912ecd6f904ffd22f9e Date: Tue, 5 Aug 2014 00:18:39 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo++gmail.com] --001a11381912ecd6f904ffd22f9e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Friends, I recently found in literature that emission spectra, lambda () of emission, LUMO=E2=80=94HOMO configuration (in percentage) , oscillator stre= ngth of emission and emission spectra is reported in literature (Reference 1. Time dependent density functional study of the absorption and emission spectra of 1,3=E2=80=90benzoxazole and three substituted benzoxazole by R.J. Carrasquilla and O.L. Neira, Opt. Pura Apl. 45 (3) 287=E2=80=90297 (2012) 2. =E2=80=9CTheoretical study on the electronic structures and spectral pro= perties of 1,8-Nathalene derivatives=E2=80=9D by W.Yan. G.Hui, y. Ping, N. Guang-H= ua and A.Xin-Jian, Chinese J. Strut Chem. Vol: 33, No. 6 p-813-820, 2014). How can I able to get this value from TDDFT in Gaussian 09W. Help is needed. Partha --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a11381912ecd6f904ffd22f9e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

=C2=A0Dear Friends,

I recently found in literature that emission spectra, lambda () of emission, LUMO=E2=80=94H= OMO configuration (in percentage) , oscillator strength of emission and emission spectra =C2=A0is reported in literature

(Reference =C2=A0

1. Time dependent density functional study of the absorption and

emission spectra of 1,3= =E2=80=90benzoxazole and three substituted

benzoxazole

=C2=A0by=C2= =A0 R.J. Carrasquilla and O.L. Neira,

Opt. Pura Apl. 45 (3) 287=E2=80=90297 (2012)

2. =E2=80=9CTheoretical study on the electronic structures and spectral proper= ties of 1,8-Nathalene derivatives=E2=80=9D =C2=A0by W.Yan. G.Hui, y. Ping, N. Guang-Hua and

=C2=A0A.Xin-Jian, =C2=A0Chinese J. Strut Chem. Vol: 33, No. 6 p-813-820, 2014).

How can I able to get this value from TDDFT in Gaussian 09W.

Help is needed.

=C2=A0 Partha

--
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
--001a11381912ecd6f904ffd22f9e-- From owner-chemistry@ccl.net Tue Aug 5 16:16:00 2014 From: "rjensen .. ualberta.ca" To: CCL Subject: CCL: Computational chemistry wiki Message-Id: <-50385-140805144427-31393-dhAt6IgAI0wdF+GEnmc81Q]|[server.ccl.net> X-Original-From: rjensen[a]ualberta.ca Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 05 Aug 2014 12:44:19 -0600 MIME-Version: 1.0 Sent to CCL by: rjensen/a\ualberta.ca Colleagues Computational chemistry is beginning to be taught as a second year course at some institutions, often as the *first* physical chemistry course taken by students. Taught from a minimized-mathematical perspective, this course may potentially not scare students from physical chemistry AND would give students a foundation for applying computational chemistry in their senior organic, inorganic, biochemistry, and physical chemistry courses. I'm just wondering if there are any instructional resources (textbook, etc.) that might be suitable for this course? If nothing is available, I have discussed the idea of creating a wiki. Thanks, Dr. Roy Jensen (==========)-----------------------------------------¤ Lecturer, Chemistry E5-33F, University of Alberta 780.248.1808 From owner-chemistry@ccl.net Tue Aug 5 17:42:00 2014 From: "Sebastian Kozuch seb.kozuch]_[gmail.com" To: CCL Subject: CCL: Computational chemistry wiki Message-Id: <-50386-140805174035-16669-Yj/4JaOTjrh6TH4OxNcDvA_._server.ccl.net> X-Original-From: Sebastian Kozuch Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 05 Aug 2014 16:40:24 -0500 MIME-Version: 1.0 Sent to CCL by: Sebastian Kozuch [seb.kozuch/./gmail.com] Dear Roy, Once upon a time I made that experiment (http://computationalchemistry.wikia.com/wiki/Computational_Chemistry_Wiki), and received mixed opinions, some of them being "we must discuss this further", which was effectively the end of it. I am all for a wiki, preferentially on a system without publicity (or maximum with publicity connected to computational chemistry). Considering that articles on theoretical chemistry in Wikipedia are mostly written by physicists, I am also in favor of including more pedagogical material. If you happen to build a serious wiki, I am sure that a lot of us will help in the addition of articles. Best, Sebastian On 8/5/2014 1:44 PM, rjensen .. ualberta.ca wrote: > Sent to CCL by: rjensen/a\ualberta.ca > Colleagues > > Computational chemistry is beginning to be taught as a second year > course at some institutions, often as the *first* physical chemistry > course taken by students. Taught from a minimized-mathematical > perspective, this course may potentially not scare students from > physical chemistry AND would give students a foundation for applying > computational chemistry in their senior organic, inorganic, > biochemistry, and physical chemistry courses. > > I'm just wondering if there are any instructional resources (textbook, > etc.) that might be suitable for this course? If nothing is available, > I have discussed the idea of creating a wiki. > > Thanks, > Dr. Roy Jensen > (==========)-----------------------------------------¤ > Lecturer, Chemistry > E5-33F, University of Alberta > 780.248.1808> > -- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ..........Sebastian Kozuch........... xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ......University of North Texas...... ..........Denton, Texas, USA......... ........ seb.kozuch%gmail.com ....... http://yfaat.ch.huji.ac.il/kozuch.htm xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx From owner-chemistry@ccl.net Tue Aug 5 18:16:00 2014 From: "Joe Leonard jleonard42]_[gmail.com" To: CCL Subject: CCL: Computational chemistry wiki Message-Id: <-50387-140805180435-26963-N7CdpzYbA2BowA1QP3ZusQ(!)server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_9F27A044-C9E9-4AFB-BF24-41AC4D87B5B2" Date: Tue, 5 Aug 2014 18:04:23 -0400 Mime-Version: 1.0 (Mac OS X Mail 7.3 \(1878.6\)) Sent to CCL by: Joe Leonard [jleonard42**gmail.com] --Apple-Mail=_9F27A044-C9E9-4AFB-BF24-41AC4D87B5B2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 What do you mean by "computational chemistry"? Is this a synonym of = quantum mechanics, or does it include classical mechanics and/or = molecular modeling? I assume drug design/med chem/applications of = modeling is taught in a separate course later in the student's = progression? Leach did a book on modeling, and Cramer did one on Computational = Chemistry. Looking at Amazon, there's a whole lot of looked-at books = when you search for these two. Tim Clark did one back in the mid-80's = which is one of the first I recall. It's an older, well-published = field. If it's applied QM you're looking for, didn't Warren Hehre with = Wavefunction do several books/courses on this? Joe Leonard On Aug 5, 2014, at 2:44 PM, rjensen .. ualberta.ca = wrote: >=20 > Sent to CCL by: rjensen/a\ualberta.ca > Colleagues >=20 > Computational chemistry is beginning to be taught as a second year > course at some institutions, often as the *first* physical chemistry > course taken by students. Taught from a minimized-mathematical > perspective, this course may potentially not scare students from > physical chemistry AND would give students a foundation for applying > computational chemistry in their senior organic, inorganic, > biochemistry, and physical chemistry courses. >=20 > I'm just wondering if there are any instructional resources (textbook, > etc.) that might be suitable for this course? If nothing is available, > I have discussed the idea of creating a wiki.=20 >=20 > Thanks, > Dr. Roy Jensen > (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)----------------------------------------= -=A4 > Lecturer, Chemistry > E5-33F, University of Alberta > 780.248.1808 >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 -- How self-centered do you have to be to tell yourself that someone else's = rights aren't real, but yours are? --Apple-Mail=_9F27A044-C9E9-4AFB-BF24-41AC4D87B5B2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 What = do you mean by "computational chemistry"?  Is this a synonym of = quantum mechanics, or does it include classical mechanics and/or = molecular modeling?  I assume drug design/med chem/applications of = modeling is taught in a separate course later in the student's = progression?

Leach did a book on modeling, and Cramer = did one on Computational Chemistry.  Looking at Amazon, there's a = whole lot of looked-at books when you search for these two.  Tim = Clark did one back in the mid-80's which is one of the first I recall. =  It's an older, well-published field.

If = it's applied QM you're looking for, didn't Warren Hehre with = Wavefunction do several books/courses on = this?

Joe Leonard
On Aug 5, 2014, = at 2:44 PM, rjensen .. ualberta.ca = <owner-chemistry!A!ccl.net> = wrote:


Sent to CCL by: rjensen/a\ualberta.ca
Colleagues

Computati= onal chemistry is beginning to be taught as a second year
course at = some institutions, often as the *first* physical chemistry
course = taken by students. Taught from a minimized-mathematical
perspective, = this course may potentially not scare students from
physical = chemistry AND would give students a foundation for = applying
computational chemistry in their senior organic, = inorganic,
biochemistry, and physical chemistry courses.

I'm = just wondering if there are any instructional resources = (textbook,
etc.) that might be suitable for this course? If nothing = is available,
I have discussed the idea of creating a wiki. =

Thanks,
Dr. Roy = Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)--------------------------------= ---------=A4
Lecturer, Chemistry
E5-33F, University of = Alberta
780.248.1808



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How self-centered do you have to be = to tell yourself that someone else's rights aren't real, but = yours are?



= --Apple-Mail=_9F27A044-C9E9-4AFB-BF24-41AC4D87B5B2-- From owner-chemistry@ccl.net Tue Aug 5 22:29:00 2014 From: "rjensen ~~ ualberta.ca" To: CCL Subject: CCL: Computational chemistry wiki Message-Id: <-50388-140805192651-10186-wkALTZx1620obpeaWUDH8Q ~~ server.ccl.net> X-Original-From: rjensen(a)ualberta.ca Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 05 Aug 2014 17:26:44 -0600 MIME-Version: 1.0 Sent to CCL by: rjensen++ualberta.ca I'm talking about a course where the students learn to use computational software, not learn the underlying mathematics. In the extreme, they would see the Schrödinger equation with an expanded potential. Truncation at the first term (harmonic oscillator) would approximate molecular mechanics. There would be no solution of the SE, but students would then learn that MM is commonly used to investigate bio molecular systems and such things as protein binding, etc. Estimating the next few terms would approximate semi-empirical methods. Again, there would be no solution of this SE, but students would learn where semi-empirical methods are commonly used. ... This would continue with DFT, ab initio, and up to MRCI, etc. Again, no mathematics, but a focus on understanding the capabilities and limitations of the methods, the available software, and an analysis of the results compared with experimental data. Another emphasis will be on method validation so that students can validate new methods when they are released and with increasing computing power. With this knowledge, these skills could be applied in advanced physical, organic, inorganic, and biochemistry courses. And of course in their future careers. Students interested in the underlying mathematics could take a senior or graduate-level course in quantum chemistry. I'm familiar with Hehre's book, and the examples therein would be updated and made available on the wiki, with the permission of Wavefunction. Dr. Roy Jensen (==========)-----------------------------------------¤ Lecturer, Chemistry E5-33F, University of Alberta 780.248.1808 On Tue, 5 Aug 2014 18:04:23 -0400, you wrote: >What do you mean by "computational chemistry"? Is this a synonym of quantum mechanics, or does it include classical mechanics and/or molecular modeling? I assume drug design/med chem/applications of modeling is taught in a separate course later in the student's progression? > >Leach did a book on modeling, and Cramer did one on Computational Chemistry. Looking at Amazon, there's a whole lot of looked-at books when you search for these two. Tim Clark did one back in the mid-80's which is one of the first I recall. It's an older, well-published field. > >If it's applied QM you're looking for, didn't Warren Hehre with Wavefunction do several books/courses on this? > >Joe Leonard >On Aug 5, 2014, at 2:44 PM, rjensen .. ualberta.ca wrote: > >> >> Sent to CCL by: rjensen/a\ualberta.ca >> Colleagues >> >> Computational chemistry is beginning to be taught as a second year >> course at some institutions, often as the *first* physical chemistry >> course taken by students. Taught from a minimized-mathematical >> perspective, this course may potentially not scare students from >> physical chemistry AND would give students a foundation for applying >> computational chemistry in their senior organic, inorganic, >> biochemistry, and physical chemistry courses. >> >> I'm just wondering if there are any instructional resources (textbook, >> etc.) that might be suitable for this course? If nothing is available, >> I have discussed the idea of creating a wiki. >> >> Thanks, >> Dr. Roy Jensen >> (==========)-----------------------------------------¤ >> Lecturer, Chemistry >> E5-33F, University of Alberta >> 780.248.1808>> > > > >>