CCL:G: [Bad Mail] RE: G: What is the difference between ab inito and DFT?

 Sent to CCL by: "Ojwang, J.G.O." [j.g.o.ojwang ~ tue.nl]
 [The MS winmail.dat attachment removed by jkl _ ccl.net]
 Dear Fujiyama,
 ab initio means from first principles. DFT is essentially an ab initio =
 method although the XC is not exactly known and most of the values were =
 obtained from fitting to atomisation energies of phosphorus etc. One of =
 the true ab initio methods is like Moller Plesset pertubation theory =
 where everything is obtained from calculations without a fit to =
 experimental data. But all said and done, roughly speaking DFT is =
 normally taken as an ab initio method. I hope that answers your qn.
 -----Original Message-----
 From:	fuji yama yamafuji6__yahoo.com [mailto:owner-chemistry _
 ccl.net]
 Sent:	Thu 2/9/2006 8:49 AM
 To:	Ojwang, J.G.O.
 Cc:=09
 Subject:	CCL:G: What is the difference between ab inito and DFT?
 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.