From owner-chemistry@ccl.net Thu Feb  9 11:04:00 2006
From: "Ojwang, J.G.O. j.g.o.ojwang{:}tue.nl" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: [Bad Mail] RE: G: What is the difference between ab inito and DFT?
Message-Id: <-30830-060209065705-12345-F1WiSuggyjI6krYwNtN1wg**server.ccl.net>
X-Original-From: "Ojwang, J.G.O." <j.g.o.ojwang=-=tue.nl>
Date: Thu, 9 Feb 2006 09:16:58 +0100


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.