From owner-chemistry@ccl.net Tue Apr 9 11:29:00 2013 From: "Dimitrios A Pantazis dimitrios.pantazis _ cec.mpg.de" To: CCL Subject: CCL: ORCA optimization Message-Id: <-48540-130409105703-14711-ABhcrPLlDGtgWllI+8VTkA]~[server.ccl.net> X-Original-From: "Dimitrios A Pantazis" Date: Tue, 9 Apr 2013 10:57:01 -0400 Sent to CCL by: "Dimitrios A Pantazis" [dimitrios.pantazis**cec.mpg.de] Dear Joaquin, this might be the result of errors building up due to insufficient numerical accuracy: I see "Grid6" is requested for the SCF iterations, but not "NoFinalGrid", therefore the final energy at each step is not actually done at Grid6. Perhaps most importantly, you are using the chain-of-spheres approximation for exact exchange, but have not specified an appropriate grid for this. Consider also posting any queries to the ORCA forum, where you can get more specific replies by the developers: http://www.cec.mpg.de/forum/index.php Dimitrios > "Joaquin Calbo himphoenixCCL^^^gmail.com" wrote: > > Sent to CCL by: "Joaquin Calbo" [himphoenixCCL~!~gmail.com] > Dear CCLs, > > I am trying to optimize a supramolecular complex of two molecules that interact each other with weak van der waals interactions by means of DFT-D3. I use ORCA 2.9 with the following input line: > > ! RKS PAL6 RIJCOSX revPBE0 OPT VDW10 TightSCF cc-pVTZ cc-pVTZ/JK grid6 ABC > > The point is that the energy during the optimization goes to a minimum, but after that it grows abnormally, increasing slightly the energy on each following step. Some output values (in Hartrees) are: > From owner-chemistry@ccl.net Tue Apr 9 12:03:01 2013 From: "Deskins, N Aaron nadeskins|-|WPI.EDU" To: CCL Subject: CCL: Beginning text for molecular modeling/DFT Message-Id: <-48541-130409115347-4025-/1DyB9xGAi07deKEs3jwxg||server.ccl.net> X-Original-From: "Deskins, N Aaron" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 09 Apr 2013 11:53:38 -0400 MIME-Version: 1.0 Sent to CCL by: "Deskins, N Aaron" [nadeskins,+,WPI.EDU] I have struggled to find a suitable text that explains molecular modeling (and particular DFT) to an undergraduate student in say, either chemistry or engineering. Most tutorials are filled with math and theory, and assume the reader has a certain background which most undergrads don't. Are there any recommendations for either an article or website on DFT appropriate for an undergraduate? Thank you, N. Aaron Deskins Assistant Professor Chemical Engineering Department Worcester Polytechnic Institute http://wp.wpi.edu/nadeskins/ From owner-chemistry@ccl.net Tue Apr 9 12:58:01 2013 From: "Tymofii Nikolaienko tim_mail{=}ukr.net" To: CCL Subject: CCL: Beginning text for molecular modeling/DFT Message-Id: <-48542-130409123118-7308-oMP3CNg20wGoQEXyXveq/Q-.-server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 09 Apr 2013 19:31:06 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail(_)ukr.net] Dear Aaron , the book "Introduction to Computational Chemistry" by Frank Jensen might be helpful for you. Best, Tymofii Nikolaienko 09.04.2013 18:53, Deskins, N Aaron nadeskins|-|WPI.EDU wrote: > Sent to CCL by: "Deskins, N Aaron" [nadeskins,+,WPI.EDU] > I have struggled to find a suitable text that explains molecular modeling (and particular DFT) to an undergraduate student in say, either chemistry or engineering. Most tutorials are filled with math and theory, and assume the reader has a certain background which most undergrads don't. > > Are there any recommendations for either an article or website on DFT appropriate for an undergraduate? > > Thank you, > > N. Aaron Deskins > Assistant Professor > Chemical Engineering Department > Worcester Polytechnic Institute > http://wp.wpi.edu/nadeskins/> > > > From owner-chemistry@ccl.net Tue Apr 9 13:32:01 2013 From: "=?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= fpartal~!~ujaen.es" To: CCL Subject: CCL: Beginning text for molecular modeling/DFT Message-Id: <-48543-130409131643-17839-pMUmdF+K05594+/FXDvQWw . server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= Content-Type: multipart/alternative; boundary=f46d0401699702d0a904d9f0b7d5 Date: Tue, 9 Apr 2013 19:16:32 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Francisco_Partal_Ure=F1a?= [fpartal:_:ujaen.es] --f46d0401699702d0a904d9f0b7d5 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Aaron: A good starting point is the book by Alan Hinchliffe "Molecular Modelling for Beginners", Ed. Wiley. I hope it was helpful for you. Francisco Partal Ure=F1a 2013/4/9 Deskins, N Aaron nadeskins|-|WPI.EDU > > Sent to CCL by: "Deskins, N Aaron" [nadeskins,+,WPI.EDU] > I have struggled to find a suitable text that explains molecular modeling > (and particular DFT) to an undergraduate student in say, either chemistry > or engineering. Most tutorials are filled with math and theory, and assum= e > the reader has a certain background which most undergrads don't. > > Are there any recommendations for either an article or website on DFT > appropriate for an undergraduate? > > Thank you, > > N. Aaron Deskins > Assistant Professor > Chemical Engineering Department > Worcester Polytechnic Institute > http://wp.wpi.edu/nadeskins/ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --f46d0401699702d0a904d9f0b7d5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Aaron: A good starting point is the book by Alan Hinc= hliffe "Molecular Modelling for Beginners", Ed. Wiley.=A0
I hope it was helpful for you.
=A0 =A0 =A0 =A0Francisco = Partal Ure=F1a


2013/4/= 9 Deskins, N Aaron nadeskins|-|WPI.EDU <owner-chemistry**ccl.net>

Sent to CCL by: "Deskins, N Aaron" [nadeskins,+,WPI.EDU]
I have struggled to find a suitable text that explains molecular modeling (= and particular DFT) to an undergraduate student in say, either chemistry or= engineering. Most tutorials are filled with math and theory, and assume th= e reader has a certain background which most undergrads don't.

Are there any recommendations for either an article or website on DFT appro= priate for an undergraduate?

Thank you,

N. Aaron Deskins
Assistant Professor
Chemical Engineering Department
Worcester Polytechnic Institute
http://wp.wpi.ed= u/nadeskins/



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--f46d0401699702d0a904d9f0b7d5-- From owner-chemistry@ccl.net Tue Apr 9 15:15:00 2013 From: "Giuseppe Mallia g.mallia++imperial.ac.uk" To: CCL Subject: CCL: MSSC2013 - Ab initio Modelling in Solid State Chemistry - REGISTRATION Message-Id: <-48544-130409135501-12789-6nYN3TgDpql9KkF0+IzRAw!A!server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 9 Apr 2013 13:55:00 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia*o*imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ WORKSHOP ANNOUNCEMENTS MSSC2013 - Ab initio Modelling in Solid State Chemistry ==> Turin Edition (Experienced Users): Featuring CRYSTAL13 and CRYSCOR13 Torino, Italy, September 1-5, 2013 http://www.crystal.unito.it/MSSC2013/ ==> London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL London (UK), September 16-20, 2013 www3.imperial.ac.uk/MSSC2013 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2013 - Ab initio Modelling in Solid State Chemistry Turin Edition (Experienced Users): Featuring CRYSTAL13 and CRYSCOR13 Torino, Italy, September 1-5, 2013 Director: R. Dovesi http://www.crystal.unito.it/MSSC2013/ Its aim is to illustrate the features of the CRYSTAL13 and CRYSCOR13 programs. The school is addressed to all CRYSTAL's users, senior researchers and scientists with a good background in solid state chemistry and physics, who can take advantage of the two codes for their applications *** Workshop in memory of Cesare Pisani *** Torino, Italy, September 6-7, 2013 http://www.theochem.unito.it/WSSQC-13 On September 6-7th, 2013, a two-day workshop in memory of Cesare Pisani will follow the MSSC2013 School. The workshop celebrates the life and accomplishments of Cesare Pisani, during his more than fourty-year academic career, and provides an occasion to remember his contributions to computational solid state chemistry and physics. The program features talks by several eminent scientists on the recent development of theoretical and computational chemistry of crystalline systems. Registration is open. http://www.crystal.unito.it/MSSC2013/applicat.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2013 - Ab initio Modelling in Solid State Chemistry London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL London (UK), September 16-20, 2013 Directors: N.M. Harrison - G. Mallia www3.imperial.ac.uk/MSSC2013 The week long school is designed for CRYSTAL users, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL and CRYSCOR. Registration is open. http://www3.imperial.ac.uk/mssc2013/registration/form Please note: Friday 26th April - Deadline for bursary applications. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Tue Apr 9 20:11:00 2013 From: "Christopher Cramer cramer(_)umn.edu" To: CCL Subject: CCL: Beginning text for molecular modeling/DFT Message-Id: <-48545-130409193159-2333-ey6VUXEDFuv++f3z4s6diQ . server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 9 Apr 2013 18:31:53 -0500 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: Christopher Cramer [cramer|a|umn.edu] Aaron, Well, it's somewhat self-promoting to offer one's own work, but I will point to "Essentials of Computational Chemistry", in part because I now teach a flipped version of Minnesota's Computational Chemistry class Chem 4021/8021, and the videos designed to supplement the textbook are public and available for any to view. The course is not yet complete for this semester, and I hope to organize a bit more formally (and publish to YouTube) once it's done, but, for now, you can go to http://pollux.chem.umn.edu/8021/Lectures/ if you'd like to see the content. Best regards, Chris On Apr 9, 2013, at 10:53 AM, Deskins, N Aaron nadeskins|-|WPI.EDU wrote: > > Sent to CCL by: "Deskins, N Aaron" [nadeskins,+,WPI.EDU] > I have struggled to find a suitable text that explains molecular modeling (and particular DFT) to an undergraduate student in say, either chemistry or engineering. Most tutorials are filled with math and theory, and assume the reader has a certain background which most undergrads don't. > > Are there any recommendations for either an article or website on DFT appropriate for an undergraduate? > > Thank you, > > N. Aaron Deskins > Assistant Professor > Chemical Engineering Department > Worcester Polytechnic Institute > http://wp.wpi.edu/nadeskins/> > -- Christopher J. Cramer Elmore H. Northey Professor University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 Phone: (612) 624-0859 || FAX: (612) 626-7541 -------------------------- Faculty Liaison for eLearning Initiatives Office of the Senior Vice President for Academic Affairs and Provost 236 Morrill Hall Phone: (612) 626-1215 -------------------------- Mobile: (952) 297-2575 Email: cramer-,-umn.edu Twitter: -,-ChemProfCramer Website: http://pollux.chem.umn.edu