From:	Josh Bowden <9702029k %! at !% lv.levels.unisa.edu.au>
Date:	Wed, 08 Jul 1998 13:51:21 +0930
Subject:	Mixing basis sets?

Hello all,

As a continuation of recent discussion on this list about 3-21G vs 6-31G*, can I
ask if anyone
has information on mixing basis sets in a calculation. Programs such as CRYSTAL
95 and
HyperChem (probably others as well) allow you to apply different basis to
individual atoms. If the lack of polarization functions ( as stated by
cory(-(at)-)chem.ucalgary) is a problem can you not apply a bigger basis set to
'problem' atoms and reduce the basis of others?
Has anyone looked at this systematically and is there any referencs on this
topic?
Are there any problems in this metholodgy (does it have any major downfalls)?

Thankyou for your time, I will return a summary.

Josh Bowden (hoping this is not a stupid question!)
Ian Wark Research Institute
University of South Australia
E-mail : 9702029k { *at * } lv.levels.unisa.edu.au


Similar Messages
07/13/1998:  Summary : Mixing basis sets.
11/26/1995:  Combinning Different Basis Sets.
12/10/1995:  basis stes


Raw Message Text