From owner-chemistry@ccl.net Mon Feb 20 14:01:01 2006
From: "Mikael Johansson mikael.johansson::helsinki.fi" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL: 6-31G basis set
Message-Id: <-30941-060220135618-15158-9NwgrM30ql1TaCwCoLOVlQ()server.ccl.net>
X-Original-From: Mikael Johansson <mikael.johansson%a%helsinki.fi>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Mon, 20 Feb 2006 20:56:07 +0200 (EET)
MIME-Version: 1.0


Sent to CCL by: Mikael Johansson [mikael.johansson[-]helsinki.fi]

Hello!

On Mon, 20 Feb 2006, Goedele Roos groos|a|vub.ac.be wrote:

> I've read somewhere that the 6-31G basis set in combination with HF is 
> a bit tricky and that one can better use a 6-31G** basis set. Is thit 
> correct? And what is the reason therefore?

In short, 6-31G** is larger and thus stands a better chance of describing 
the Hartree-Fock wave function correctly.

I recommend Frank Jensen's book "Introduction to Computational Chemistry", 
it's quite good: http://bogense.chem.sdu.dk/~icc/

Have a nice day,
     Mikael J.
     http://www.helsinki.fi/~mpjohans/