From owner-chemistry#* at *#ccl.net Thu Mar 25 05:25:01 2010 From: "willsd,+,appstate.edu" To: CCL Subject: CCL: Applicability of Density Functional Message-Id: <-41524-100325050527-25032-+4ZjaptIjBvKQ6Z7i0CcvQ[#]server.ccl.net> X-Original-From: Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Thu, 25 Mar 2010 08:33:24 GMT MIME-Version: 1.0 Sent to CCL by: [willsd##appstate.edu] I do not think of myself as a novice, but I am still VERY interested in the answer(s) to this question. Is there a resource that lists what functionals have been developed for which purpose, which basis sets are recommended for them (for those of us who are using orbital based DFT), and codes where these are implemented? Steve Williams ----- Original Message ----- > From: "Haibin Li lihb734[A]yahoo.com" Date: Thursday, March 25, 2010 2:39 am Subject: CCL: Applicability of Density Functional To: "Williams, Steve " > > Sent to CCL by: "Haibin Li" [lihb734,yahoo.com] > > Dear CCLers: > As we know, Density Funtional Theory (DFT) become more and more > popular in the field of Computational Chemistry. Although the exact > form of Exchange-Correlation Functional is not known, many expert > have developed a wide variety of approximate functional designed to > specific systerms, for example, SAOP potential was developed > specifically to investigate spectropic properties. Thus, when a > novice enter the fied of DFT, how can he understand which > functional is suitable for the systems under his investigation? Is > there any reference or deposity or database to which we can refer? > Or, we should read all papers concerning the developmen of > functional, benchmark test > Thanks in advance for your help. > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the [] sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > >