From owner-chemistry@ccl.net Tue Jun 23 05:02:01 2015 From: "Vasile Chis vasile.chis~~phys.ubbcluj.ro" To: CCL Subject: CCL: Polarizability derivative Message-Id: <-51467-150623042323-5691-jrePePAFSHMg24lxpNl12A-.-server.ccl.net> X-Original-From: Vasile Chis Content-Type: multipart/alternative; boundary=f46d043c7e1c15e12f05192b1a01 Date: Tue, 23 Jun 2015 11:22:46 +0300 MIME-Version: 1.0 Sent to CCL by: Vasile Chis [vasile.chis++phys.ubbcluj.ro] --f46d043c7e1c15e12f05192b1a01 Content-Type: text/plain; charset=UTF-8 Hi! In the output file, the 6 unique components of the polarizability tensor are reported in a 2x3 matrix: xx xy yy xz yz zz You can check the diagonal components by calculating the isotropic value that can be compared with the value also reported in the output file. Hope it helps! Vasile ================================ 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 ================================= On Sun, Jun 21, 2015 at 8:44 AM, Kaushik Hatua kaushikhatua[]yahoo.in < owner-chemistry*ccl.net> wrote: > During RAMAN calculation dipole derivative and polarizability derivative > are given in a matrix form. Can anybody help me to understand these matrix > elements? For polarizability there are nine component so does the > derivatives. But which is diagonal xx yy zz and which are off diagonal > component? > > Sent from Nokia Lumia > --f46d043c7e1c15e12f05192b1a01 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi!

In the output file,= the 6 unique components of the polarizability tensor are reported in a 2x3= matrix:
xx xy yy
xz yz zz
You can check the diagonal components by calculating the isotro= pic value that can be compared with the value also reported in the output f= ile.

Hope it helps!

Vasile<= br>


=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<= /div>
Head of De= partment 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 +40264405300, ext. 5126
Fax: +40591906
vasile.chis*phys.ubbcluj.ro<= /a>=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 Sun, Jun 21, 2015 at 8:44 AM, Kaushik Hat= ua kaushikhatua[]yahoo.in <owner-che= mistry*ccl.net> wrote:
During R= AMAN calculation dipole derivative and polarizability derivative are given = in a matrix form. Can anybody help me to understand these matrix elements? = For polarizability there are nine component so does the derivatives. But wh= ich is diagonal xx yy zz and which are off diagonal component?

Sent = > from Nokia Lumia

--f46d043c7e1c15e12f05192b1a01-- From owner-chemistry@ccl.net Tue Jun 23 10:18:00 2015 From: "Sergio E. Galembeck segalemb ~~ usp.br" To: CCL Subject: CCL: ADF Workshop in Brazil - last days. Message-Id: <-51468-150623101624-9421-UGt1podhaaXxBSBoNzkyUQ*server.ccl.net> X-Original-From: "Sergio E. Galembeck" Date: Tue, 23 Jun 2015 10:16:23 -0400 Sent to CCL by: "Sergio E. Galembeck" [segalemb+*+usp.br] ADF Computational Chemistry Workshop It remains only few days for the end of the inscription period From November 16 to 20, 2015, the Department of Chemistry of Ribeiro Preto campus of University of So Paulo, Brazil, will host a hands-on ADF Computational Chemistry Workshop, for 25 participants. During the mornings, Prof. Dr. F. Matthias Bickelhaupt, FRSC, and Dr. Celia Fonseca Guerra, will give lectures about some aspects of electronic structure methods, and ways to obtain chemical information from those methods. In the afternoons, hands-on exercises using ADF software will explore diff erent possibilities of the use of this software. All interested advanced undergraduate, graduate students, pos-doc, faculty or some people that use, or are planning to use electronic structure calculations are invited to do the inscription for this event, from June 1 to 30. Each participant needs to bring your own notebook. It is not necessary to have a previous experience on ADF software. More information could be find in: http://3qc.iqm.unicamp.br/ADFCCW ________________________ The Organizing Committee, Nelson Henrique Morgon (IQ-UNICAMP) Ricardo Vessecchi (FFCLRP-USP) Srgio Emanuel Galembeck, (FFCLRP-USP) (coord.)