2nd Call For Paper

From owner-chemistry@ccl.net Fri Jul 22 00:09:00 2011 From: "Frank Neese neese]|[thch.uni-bonn.de" To: CCL Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization Message-Id: <-45131-110720174839-23070-L3MT4BASE3yHumMMyj18rQ#,#server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 20 Jul 2011 23:47:57 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Frank Neese [neese^-^thch.uni-bonn.de] > I'm not sure that ORCA can really make analytical Hessian for DFT... > Here is a text from the latest ORCA 2.8.0 documentation: > "6.3 Vibrational Frequencies > Vibrational frequency calculations are available through one- or two- sided > _numerical differentiation_ of analytical gradients, i.e. for Hartree- Fock and DFT models." ... that is correct - ORCA does not yet have analytical Hessians. But we are working on it and it will be available in the not too distant future All the best, Frank Neese > 20.07.2011 21:31, dipankar roy theodip[*]gmail.com wrote: >> >> Hi, >> >> You may try ORCA. >> >> best, >> Dipankar Roy ------------------------------------------------------------------------- ++++ NOTE CHANGE OF ADDRESS ON 1.7.2011 ++++ Prof. Dr. Frank Neese Max-Planck Institut für Bioanorganische Chemie Stiftstr. 34-36 D-45470 Mülheim an der Ruhr Germany E-Mail: neese]-[mpi-muelheim.mpg.de ------------------------------------------------------------------------- From owner-chemistry@ccl.net Fri Jul 22 02:14:00 2011 From: "psavita^^^crlindia.com" To: CCL Subject: CCL: Why PES called intrinsic reaction coordinate Message-Id: <-45132-110722005054-20761-oB4mxsLHohZUVKDDCjYRGw^_^server.ccl.net> X-Original-From: psavita]*[crlindia.com Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Fri, 22 Jul 2011 10:27:01 +0530 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: psavita:+:crlindia.com

Hello Syed,

The PES is a surface in n-dim space showing = variation in E w.r.t. (n-1) coordinates.
The reaction coordinate is a 1-= d path along which the energy between reactants and
product goes throug= h a maximum corresponding to transition state configuration.
Thus they a= re not the same.
More elaborate explanation could be found in any text b= ook on chemical kinetics.

>Why PES called intrinsic reaction coordinate?

>= Thanx
>Sayed

Best wishes,

= Savita PundlikComputati= onal Materials Applied Researc= h Group
Computational Research Laboratories Ltd.,=
Taco House, Damle Path, Off Law College Road
Pune - 411004, India.

= From owner-chemistry@ccl.net Fri Jul 22 18:32:01 2011 From: "Alex A. Granovsky gran###classic.chem.msu.su" To: CCL Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization Message-Id: <-45133-110722172819-5821-DoaHEffzPwSKE6uS41m7qA\a/server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Sat, 23 Jul 2011 01:28:51 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran(a)classic.chem.msu.su] > Sent to CCL by: Tymofii Nikolaienko [tim_mail*ukr.net] > Thanks, Kalju! > > Firefly had not been updated for a long time... > That's correct. We have been working on the new major release of our software and this already took much longer than releasing just a subversion (i.e., a minor release) and longer than we initially expected. All the best, Alex Granovsky ----- Original Message ----- > From: "Tymofii Nikolaienko tim_mail{}ukr.net" To: "Granovsky, Alex, A. " Sent: Thursday, July 21, 2011 8:06 PM Subject: CCL: Freeware with analytical Hessian after DFT geometry optimization > > > > 21.07.2011 1:44, Kalju Kahn kalju-$-chem.ucsb.edu wrote: > > Sent to CCL by: "Kalju Kahn" [kalju-#-chem.ucsb.edu] > > Tymofii, > > > > 1) NWChem 6.0 for closed shell only; does not use symmetry. Have not > > tried myself but that's what the manual says. > > > > 2) Maybe the development/beta version of Firefly. Analytical DFT second > > derivatives have been on the "current activity" category for quite some > > time. If it works, it is likely to be quite fast but you are limited to > > basis sets with s,p,d,f,g shells. You can inquire in their list for > > details. > > > > Hope that helps, > > > > Kalju > > > > > > > > > >> Sent to CCL by: "Tymofii N" [tim_mail!A!ukr.net] > >> Could anyone advice me some _free_ software package capable for > >> DFT geometry optimization (with B3LYP or its dispersion-corrected > >> versions) > >> _AND_ subsequent _analytical_ Hessian calculation (i.e., with no numerical > >> differentiation of gradients)for vibrational analysis ? > >> Thank you in advance! > >> Tymofii> > >> > >> > > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > Dr. Kalju Kahn > > Department of Chemistry and Biochemistry > > UC Santa Barbara, CA 93106> > > From owner-chemistry@ccl.net Fri Jul 22 23:30:01 2011 From: "Oellien, F $Frank$ frank.oellien-x-msd.de" To: CCL Subject: CCL: 2nd Call For Paper - GCC2011 Message-Id: <-45134-110722111225-22602-2UP+FKMVdaolh/ZfO8oD4g^^^server.ccl.net> X-Original-From: "Oellien, F $Frank$" Content-class: urn:content-classes:message Content-Type: multipart/related; type="multipart/alternative"; boundary="----_=_NextPart_001_01CC4881.BB8EB4D8" Date: Fri, 22 Jul 2011 17:12:11 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F $Frank$" [frank.oellien%a%msd.de] This is a multi-part message in MIME format. ------_=_NextPart_001_01CC4881.BB8EB4D8 Content-Type: multipart/alternative; boundary="----_=_NextPart_002_01CC4881.BB8EB4D8" ------_=_NextPart_002_01CC4881.BB8EB4D8 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 2nd CALL FOR PAPERS 7th German Conference on Chemoinformatics (GCC2011) 6 - 8 November 2011 Dear Colleague, the CIC division of the German Chemical Society cordially invites you to th= e 7. German Conference on Chemoinformatics (GCC2011)(http://www.gdch.de/gcc= 2011) to be held in Goslar, Germany, November 6 - 8, 2011. The upcoming int= ernational event will also be the 25th anniversary of the CIC workshop and = we want to celebrate this event with the computational chemistry community.= For that purpose we have added some special highlights to the program (see= webpage and/or attached invitation).=20 We are inviting the submission of abstracts for talks, posters and free sof= tware contributions in the following plenary sessions: * Chemoinformatics and Drug Discovcery * Chemical Information, Patents, and Databases * Molecular Modelling * Computational Material Science and Nanotechnology=20 In addition other highlights in the field of Computational Chemistry are al= so welcome.=20 The deadline for the submissions of oral contributions is August 1, 2011. T= he submission deadline for posters and free software session contributions = is September 1, 2011.=20 Please visit our online submission form on http:/www.gdch.de/gcc2011 to sub= mit your abstract. The best 3 poster will be awarded. For information on scholarships, please visit the conference webpage or not= e the special section in the invitation (http://www.gdch.de/vas/tagungen/tg= /5227_einladung.pdf). Invited Speakers this year are:=20 * Johann Gasteiger, University of Erlangen/Molecular Networks, Erlangen, DE * Oliver Kohlbacher, University of T=FCbingen, DE * Eva Rauls, University of Paderborn, DE * Herbert Koeppen, Boehringer Ingelheim, Biberach, DE * Colin Batchlor, RCS, London, UK * Colin Groom, CCDC, Cambridge, UK * Xavier Barril, University of Barcelona, ES * Secret Guest Speaker from MIT! Visit the conference website at www.gdch.de/gcc2011 for more information or= access directly the Call-for-Paper PDF http://www.gdch.de/vas/tagungen/tg/= 5227_einladung.pdf Frank Oellien Chairman GDCh CIC Division Mit freundlichen Gr=FC=DFen / With kind regards=20 Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien[]msd.de Phone: +49 (6130) 948 365 =09 Fax: +49 (6130) 948 517 =09 =20 Home http://www.msd-animal-health.de <