Subject: Re: CCL:Suitable basis set for organometallic compound

From: Marcel Swart <m.swart[at]few.vu.nl>
Date: Fri, 9 Apr 2004 21:46:46 +0200

On Thursday, Apr 8, 2004, at 16:21 Europe/Amsterdam, Kwanyong Seo wrote:

> 1. If we use two types of basis set in one calculation. How can we 
> write the basis set in
>    G03 input. (For example: When we calculate the Fe(CO)5 molecule, we 
> use 6-31G basis set for carbon and
>    Oxygen atom, and we use ECP basis set for iron atom)

Most conveniently this is done using the following link, where you can 
specify which
atoms you want to look at, and for which program:

http://www.emsl.pnl.gov/forms/basisform.html
[note, there should probably be no difference between G94 and G03]

Also note the following paper, which reports on p. 4658 a comparison 
between LanL2DZ, CEP-121G,
and 6-311+G** basis sets for iron complexes; LanL2DZ can not be trusted 
they say, and a difference
of ca. 4 kcal/mol is found between CEP-121G and 6-311+G**.

Takashi Kamachi and Kazunari Yoshizawa*
J AM CHEM SOC 125 (15): 4652-4661

––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Organische en Anorganische Chemie (until May 1, 2004)
Theoretische Chemie (after May 1, 2004)

Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

E   m.swart[at]few.vu.nl
W  http://go.to/m.swart
––––––––––––––––––––––––––––––––––––––––––––