Subject: CCL: Gamess calculation of chloro-fluoro-compounds

From: Steven Brillant <[email-masked]>
Date: Wed, 14 Oct 1998 16:58:14 +-200

Hi CCL'ers,

In order to calculate transition states of several reactions involving C2
chloro-fluoro-compounds and the standard heats of formation
of chloro-fluoro-compounds, I am using GAMESS US.

For the calculating of both TS and standard heats of formation,
I have used a STO NGAUSS=3 basis  and a SBK NPFUNC=1 
NDFUNC=1 basis

Both basis's give poor results for the standard heat of formation 
for fluorine containing molecules

Does anyone have experience with the calculation of chloro-fluoro-
compounds and is it possible to advise me for the selection of 
a better basis for my calculations.

Thank you in advance

Steven Brillant
[email-masked]

PhD student 
Laboratorium voor Petrochemische Techniek
University of Ghent