From owner-chemistry@ccl.net Tue Mar 18 08:44:01 2014 From: "Alex Allardyce aallardyce||chemaxon.com" To: CCL Subject: CCL: ChemAxon 2014 EUGM: Program Announcement and call for participants Message-Id: <-49861-140318070857-18370-i6jXQklpo4Z3ElW31calJw|-|server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="----=_Part_90876_1225645505.1395140926089" Date: Tue, 18 Mar 2014 12:08:46 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aallardyce-.-chemaxon.com] ------=_Part_90876_1225645505.1395140926089 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Excuse cross postings=20 Join 100+ others for ChemAxon's 10th European UGM, May 20th - 21st, Budapes= t, Hungary. Register .=20 Find out how Aptuit, Boehringer Ingelheim, Eli Lilly, EMBL-EBI, Evotec, Gla= xoSmithKline, Inserm, Novartis, Priaxon and other leading R&D organisations= solve problems and accelerate their research with ChemAxon technology.=20 Program: http://www.chemaxon.com/events/ugm-budapest-2014/#program=20 Refresh your knowledge of features and new products in our latest release, = discuss future product development with project leaders and catch up with y= our peers and colleagues during networking sessions=20 Register: http://www.chemaxon.com/events/ugm-budapest-2014-registration/=20 See you here!=20 Alex=20 ChemAxon user presentations=20 01 Aptuit Compound Registration and Integrated Discovery Data Management wi= th the ChemAxon platform* : Marcon Brazzarola, Aptuit=20 02 Expanding the scope of "literature data" with document to structure tool= s: Alfonzo Poznan, Aptuit=20 03 Large and smaller - how to approach a relationship to get the best resul= ts: TBA, Boehringer Ingelheim=20 04 Replacing Cheshire with Standardizer and Structure Checker at Boehringer= Ingelheim: TBA, Boehringer Ingelheim=20 05 A view from Lilly* : James Lumley, Eli Lilly=20 06 SureChEMBL - Open Patent Data: Mark Davies, EMBL-EBI=20 07 Keynote: Ian Berry, Alex Drijver, Evotec, ChemAxon=20 08 GSK: 5 years with ChemAxon* : Richard Bolton, GlaxoSmithKline=20 09 Physicochemical property based scoring scheme for design of an aminerg G= PCR targeted fragment library Fragment GPCR Score: =C3=81d=C3=A1m Andor Kel= emen, Hungarian Academy of Sciences=20 10 iPPI=C2=ADDB: A user-friendly web application to query a database of Pro= tein-=C2=ADProtein Interactions inhibitors: C=C3=A9line Labb=C3=A9, Inserm = UMR-S 973=20 11 Implementing ISO standard 11238 compliance with ChemAxon tools: Roger Sa= yle, NextMove Software=20 12 Migrating a legacy platform from the "DOS age" to Instant JChem - easier= than expected: Brian Kreiser, Peter Cseh, Niels Clauson-Kaas and ChemAxon= =20 13 Building on the Instant JChem platform at Novartis* : Anna Pelliccioli, = Novartis=20 14 From ISIS base and MS Access to a uniform IJC platform in a small busine= ss environment: Torben Br=C3=B6mstrup, Priaxon=20 15 CyBy2: A modular Rich Client for the chemical and biological Information= Management: Stefan H=C3=B6ck, Zurich University of Applied Sciences=20 ChemAxon presentations=20 00 Latest developments overview: Various=20 01 Connecting dots: Bio-molecule registration using HELM and ChemAxon tools= : Roland Knispel=20 02 Compliance for controlled substances - a solution from pre-competitive s= pace: Tim Dudgeon=20 03 Smart Drawing with Marvin JS: Eufrozina Hoffmann=20 04 Re-imagining UI - a developer's point of view: Janos Papdeak=20 05 Chemical Patent Curation and Management - new tools and capabilities: Ar= pad Figyelmesi=20 06 An Introduction to Global Consulting Services: Erin Bolstad=20 07 A web portal for the European Lead Factory: Tim Dudgeon=20 08 Plexus Discovery - Lead generation for medicinal chemists: Andras Stracz= =20 09 Plexus Suite - It's all about the Experience: Tim Aitken=20 Alex Allardyce=20 Marketing Dir.=20 ChemAxon Ltd=20 Z=C3=A1hony u. 7. Building HX, Budapest, 1031 Hungary=20 http://www.chemaxon.com=20 Tel: + 361 453 0435=20 Fax: + 361 4532659=20 mailto:aa-,-chemaxon.com=20 ------=_Part_90876_1225645505.1395140926089 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Excuse cross p= ostings

Join 100+ others for ChemAxon's 10th E= uropean UGM, May 20th - 21st, Budapest, Hungary. Re= gister.

Find out how Aptuit, Boehringer In= gelheim, Eli Lilly, EMBL-EBI, Evotec, GlaxoSmithKline, Inserm, Novartis, Pr= iaxon and other leading R&D organisations solve problems and accelerate= their research with ChemAxon technology.

Program: http://www.chemaxon.com/events/ugm-budapest-2014/= #program

Refresh your knowledge of features and new p= roducts in our latest release, discuss future product development with proj= ect leaders and catch up with your peers and colleagues during networking s= essions

Register: http= ://www.chemaxon.com/events/ugm-budapest-2014-registration/

See you here!
Alex

ChemAxon us= er presentations
01 Aptuit Compound Registration and Integrated Discover= y Data Management with the ChemAxon platform* : Marcon Brazzarola, Aptuit02 Expanding the scope of "literature data" with document to structure to= ols: Alfonzo Poznan, Aptuit
03 Large and smaller - how to approach a rel= ationship to get the best results: TBA, Boehringer Ingelheim
04 Replacin= g Cheshire with Standardizer and Structure Checker at Boehringer Ingelheim:= TBA, Boehringer Ingelheim
05 A view from Lilly* : James Lumley, Eli Lil= ly
06 SureChEMBL - Open Patent Data: Mark Davies, EMBL-EBI
07 Keynote= : Ian Berry, Alex Drijver, Evotec, ChemAxon
08 GSK: 5 years with ChemAxo= n* : Richard Bolton, GlaxoSmithKline
09 Physicochemical property based s= coring scheme for design of an aminerg GPCR targeted fragment library Fragm= ent GPCR Score: =C3=81d=C3=A1m Andor Kelemen, Hungarian Academy of Sciences=
10 iPPI=C2=ADDB: A user-friendly web application to query a database of= Protein-=C2=ADProtein Interactions inhibitors: C=C3=A9line Labb=C3=A9, Ins= erm UMR-S 973
11 Implementing ISO standard 11238 compliance with ChemAxo= n tools: Roger Sayle, NextMove Software
12 Migrating a legacy platform f= rom the "DOS age" to Instant JChem - easier than expected: Brian Kreiser, P= eter Cseh, Niels Clauson-Kaas and ChemAxon
13 Building on the Instant JC= hem platform at Novartis* : Anna Pelliccioli, Novartis
14 From ISIS base= and MS Access to a uniform IJC platform in a small business environment: T= orben Br=C3=B6mstrup, Priaxon
15 CyBy2: A modular Rich Client for the ch= emical and biological Information Management: Stefan H=C3=B6ck, Zurich Univ= ersity of Applied Sciences

ChemAxon presentations
00 L= atest developments overview: Various
01 Connecting dots: Bio-molecule re= gistration using HELM and ChemAxon tools: Roland Knispel
02 Compliance f= or controlled substances - a solution from pre-competitive space: Tim Dudge= on
03 Smart Drawing with Marvin JS: Eufrozina Hoffmann
04 Re-imaginin= g UI - a developer's point of view: Janos Papdeak
05 Chemical Patent Cur= ation and Management - new tools and capabilities: Arpad Figyelmesi
06 A= n Introduction to Global Consulting Services: Erin Bolstad
07 A web port= al for the European Lead Factory: Tim Dudgeon
08 Plexus Discovery - Lead= generation for medicinal chemists: Andras Stracz
09 Plexus Suite - It's= all about the Experience: Tim Aitken

Alex Allardyce
Marketing Dir.
ChemAxon Lt= d
Z=C3=A1hony u. 7. Building HX, Bu= dapest, 1031 Hungary
http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa-,-chemaxon.com
------=_Part_90876_1225645505.1395140926089-- From owner-chemistry@ccl.net Tue Mar 18 20:44:00 2014 From: "Adam Tenderholt atenderholt%x%gmail.com" To: CCL Subject: CCL:G: QMForge 2.3.2 released Message-Id: <-49862-140318203136-25567-WwyaGV/ahFohug0Mzf94xw]-[server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=90e6ba1efbf41fc01804f4eac61f Date: Tue, 18 Mar 2014 17:31:10 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt~~gmail.com] --90e6ba1efbf41fc01804f4eac61f Content-Type: text/plain; charset=ISO-8859-1 I am pleased to announce the release of QMForge 2.3.2, which is a cross-platform, open-source program for interpreting and analyzing the results of QM calculations. QMForge 2.3.2 is maintenance version that includes bug fixes related to the Fragment Analysis methods, as well as improved support for certain output file formats produced by Gaussian, ORCA, and GAMESS. Notable features of QMForge include: * The support of several QM output formats including Gaussian, ADF, GAMESS (and its various derivatives), Jaguar, Molpro, and ORCA, * Population analyses such as Mulliken, Lowdin, C-squared, and Overlap on user-defined sets ("fragments") of basis functions, * Gross Population Analysis to compare Mulliken and Lowdin populations and spin densities for each atom and orbital, * Fragment Analysis to interpret the contributions of fragment MOs to molecular MOs, * Frenking's Charge Decomposition Analysis, * Calculation of Mayer's bond orders, * Visualization of each step in a geometry optimization, with the ability to save any of those structures as XYZ or PDB files, * Plots of Convergence and Energy in the Geometry Optimization tab, * A simple, yet powerful, XYZ editor with tools that allow translations and rotations to align bonds to specific axes, * Animation of the normal modes of a frequency calculation and the ability to save these as animated GIFs, * Plots of IR and/or Raman spectra in the Frequency Tab, and * A plot of electronic transitions and a easy-to-read list of the corresponding orbital excitations from TDDFT/CIS calculations. I encourage you to visit http://qmforge.sourceforge.net to see screenshots that demonstrate the various capabilities. On that page, you will also find links to download pre-packaged binaries for Windows, Mac OS X, and Linux (Ubuntu 32- and 64-bit, Debian 64-bit; others upon request), as well as links to the source code. Sincerely, Adam Tenderholt --90e6ba1efbf41fc01804f4eac61f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
I am pleased to announce the release of QMForge 2.3.2= , which is a cross-platform, open-source program for interpreting and analy= zing the results of QM calculations.

QMForge 2.3.2= is maintenance version that includes bug fixes related to the Fragment Ana= lysis methods, as well as improved support for certain output file formats = produced by Gaussian, ORCA, and GAMESS.

Notable features of QMForge include: 
 * The support of several QM output formats including Gau= ssian, ADF, GAMESS (and its various derivatives), Jaguar, Molpro, and ORCA,=
 * Population analyses such as Mulliken, Lowdin, C-squared, and O= verlap on user-defined sets ("fragments") of basis functions,
 * Gross Population Analysis to compare Mulliken and Lowdin pop= ulations and spin densities for each atom and orbital,
 * Fragment Analysis to interpret the contributions of fragment M= Os to molecular MOs,
 * Frenking’s Charge Decompositio= n Analysis,
 * Calculation of Mayer's bond orders,
=
 * Visualization of each step in a geometry optimization, with th= e ability to save any of those structures as XYZ or PDB files,
 * Plots of Convergence and Energy in the Geometry Optimization t= ab,
 * A simple, yet powerful, XYZ editor with tools that al= low translations and rotations to align bonds to specific axes,
&= nbsp;* Animation of the normal modes of a frequency calculation and the abi= lity to save these as animated GIFs,
 * Plots of IR and/or Raman spectra in the Frequency Tab, and
 * A plot of electronic transitions and a easy-to-read list of = the corresponding orbital excitations from TDDFT/CIS calculations.

I encourage you to visit http://qmforge.sourceforge.net to see screenshots that demonstrate = the various capabilities. On that page, you will also find links to downloa= d pre-packaged binaries for Windows, Mac OS X, and Linux (Ubuntu 32- and 64= -bit, Debian 64-bit; others upon request), as well as links to the source c= ode.

Sincerely,

Adam Tenderholt

--90e6ba1efbf41fc01804f4eac61f-- From owner-chemistry@ccl.net Tue Mar 18 22:27:00 2014 From: "Mehboob Alam mehboob.cu]|[gmail.com" To: CCL Subject: CCL:G: Imaginary part of Second Hyperpolarizabilities Message-Id: <-49863-140318045451-7255-RuevA3fbAOXR1V3c5MO9Hg ~ server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=bcaec51a71280f622e04f4ddb03b Date: Tue, 18 Mar 2014 14:24:45 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu]*[gmail.com] --bcaec51a71280f622e04f4ddb03b Content-Type: text/plain; charset=ISO-8859-1 Hi Varun, First of all, I'm not Sir :-), I'm a research student just like you. The TPA cross-section can be calculated using DALTON code. You can follow this link to know how to get DALTON - www.daltonprogram.org/www/download.html Best of Luck, Md. Mehboob Alam Senior Research Fellow - CSIR-INDIA Department of Chemistry, University of Calcutta Kolkata - 700 009, India On Mon, Mar 17, 2014 at 7:53 PM, Varun chemvarun[#]gmail.com < owner-chemistry*o*ccl.net> wrote: > Hello Alam Sir, > In G09 user manual they have given Gamma keyword for second > hyperpolarizabiliry. But I am confused for imaginary part. Which software > provide us TPA cross section nd imaginary part?? If i need to write code > for it please suggest me some material for that. Please guide me. > > On 17-Mar-2014, at 4:09 pm, "Mehboob Alam mehboob.cu~~gmail.com" < > owner-chemistry~~ccl.net> wrote: > > Hi Varun, > > As far as I know, Gaussian do not calculate the TPA cross-section or the > imaginary part of second hyperpolarizability, although it can provide the > components of second hyperpolarizability using the keyword Polar=Cubic, you > can find the details in Gaussian User manual. > Hope it will be helpful. > > Best of Luck, > Md. Mehboob Alam > Senior Research Fellow - CSIR-INDIA > Department of Chemistry, > University of Calcutta > Kolkata - 700 009, India > > > On Mon, Mar 17, 2014 at 12:30 AM, Varun Kundi chemvarun%%gmail.com < > owner-chemistry{}ccl.net> wrote: > >> >> Sent to CCL by: "Varun Kundi" [chemvarun^^^gmail.com] >> Dear All, >> I am new in computational Chemistry. I started two photon absorption >> studies. I want to calculate the Imaginary part of second >> hyperpolariazability >> and TPA Cross section. How can I do that by G09? Please send some >> suggestions. >> >> Thank you. >> >> >> >> E-mail to subscribers: CHEMISTRY{}ccl.n= et or use: >> =A0 =A0 =A0>> >> E-mail to administrators: CHEM= ISTRY-REQUEST{}ccl.net or use >> =A0 =A0 =A0>> =A0 =A0 =A0>> >> Job: http://www.ccl.n= et/jobs >> Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/>> =A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt>> >> >> > --bcaec51a71280f622e04f4ddb03b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Varun,

First of all, I'm not Sir= :-), I'm a research student just like you.

Th= e TPA cross-section can be calculated using DALTON code. You can follow thi= s link to know how to get DALTON -


Be= st of Luck,
Md. M= ehboob Alam
Senior Research Fellow - CSIR-INDIA
Department of Chemistry,
University of Calcutta
Kolkata - 700 009, India
=


On Mon, Mar 17, 2014 at 7:53 PM, Varun c= hemvarun[#]gmail.com <= ;owner-chemist= ry*o*ccl.net> wrote:
Hello Alam Sir,
=
=A0 In G09 user manual they have given Gamma keyword for second hyperp= olarizabiliry. But I am confused for imaginary part. Which software provide= us TPA cross section nd imaginary part?? If i need to write code for it pl= ease suggest me some material for that. Please guide me.=A0

On 17-Mar-2014, at 4:09 pm, "Mehboob Al= am mehboob.cu~~gmail.com" <owner-chemistry~~ccl.net= > wrote:

Hi Varun,

As far as I know, Gaussian do n= ot calculate the TPA cross-section or the imaginary part of second hyperpol= arizability, although it can provide the components of second hyperpolariza= bility using the keyword Polar=3DCubic, you can find the details in Gaussia= n User manual.
Hope it will be helpful.

Best of Luck,
Md. Mehboob AlamSenior Research Fellow - CSIR-INDIA
Department of Chemistry,
University of Calcutta
Kolkata - 700 009, India


On Mon, Mar 17, 20= 14 at 12:30 AM, Varun Kundi chemvarun%%gmail.com <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: "Varun =A0Kundi" [chemvarun^^^gmail.com]
Dear All,
=A0 I am new in computational Chemistry. I started two photon absorption studies. I want to calculate the Imaginary part of second hyperpolariazabil= ity
and TPA Cross section. How can I do that by G09? =A0Please send some
suggestions.

Thank you.



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