[molpro-user] Thermodynamics for a single atom

Attila Bende attlbende at gmail.com
Fri Apr 8 11:08:09 CEST 2016

Dear Molpro Users.

I would like to calculate the thermodynamic functions for a single Cl atom.
Of course, it has no sense to calculate vibrational frequencies, but there
might be a thermal contribution to Enthalpy and Gibbs Free energy.
Unfortunately, if I call the frequency module I got error.
Of course I could calculate these contributions independently as a simple

All the best

Dr. Bende Attila (PhD)
Senior Researcher I

National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
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