From owner-chemistry@ccl.net Thu Feb 9 04:57:00 2006 From: "Marcel Swart m.swart|few.vu.nl" To: CCL Subject: CCL:G: What is the difference between ab inito and DFT? Message-Id: <-30826-060209042730-29892-yWOzGPw9yPL7qoCuEGDOdg*o*server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed Date: Thu, 9 Feb 2006 10:26:01 +0100 Mime-Version: 1.0 (Apple Message framework v623) Sent to CCL by: Marcel Swart [m.swart ~ few.vu.nl] Hello Fujiyama, see any textbook dealing with these things, like (among many others): Jensen - Introduction to computational chemistry The basic consensus nowadays is, I think, that people refer to "wavefunction based" methods (RHF, MP2, CCSD(T), QCISD(T), CASSCF, CASPT2, MR-CI) as "ab initio", as opposed to Density Functional Theory (DFT) methods. B3LYP you mention belongs to the DFT methods. On Feb 9, 2006, at 8:52 AM, fuji yama yamafuji6__yahoo.com wrote: > Sent to CCL by: "fuji yama" [yamafuji6__yahoo.com] > Hello All, > Can you please tell me the difference between ab initio and DFT > methods? It seems for both the calculations people are using the same > basis set and same method (like B3Lyp). Can you please tell me how to > do ab initio calculation in g03? Please give me model inputfile, if > possible. Thank you very much. > Fujiyama.> To recover the email address of the author of the message, please > change> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ > > > > –––––––––––––––––––––––––––––––––––––––––––– dr. Marcel Swart Theoretische Chemie (kamer R152) Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands T +31-(0)20-5987619 F +31-(0)20-5987629 E m.swart[A]few.vu.nl W http://www.few.vu.nl/~swart –––––––––––––––––––––––––––––––––––––––––––– Starting May 1, 2006: ICREA researcher at Institut de Química Computacional Universitat de Girona Campus Montilivi 17071 Girona Catalunya (Spain) ––––––––––––––––––––––––––––––––––––––––––––