CCL: Gamess calculation of chloro-fluoro-compounds
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
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
sb : at : elptrs1.rug.ac.be
Laboratorium voor Petrochemische Techniek
University of Ghent