[ADF-LIST] Bond energy

Schwarz, W.H.E., Dr. eugen.schwarz at uni-siegen.de
Fri Feb 26 20:46:47 CET 2021

Dear Dr Brault

Conceptually there are no nature given, unique, individual "bond energies" of any system with more than 2 atoms. However, if you would not ask well informed scientists but a preacher,(s*_:?)he may give you his/her/its unique answer.

Have a nice weekend, eugen


________________________________
Von: ADFlist <adflist-bounces at scm.com> im Auftrag von Pascal Brault <pascal.brault at univ-orleans.fr>
Gesendet: Freitag, 26. Februar 2021 17:32
An: ADF discussion list
Betreff: [ADF-LIST] Bond energy

Dear all,
I am using ams2020 for some geometry optimisation. I wish to know all bond energies within the considered molecules. But I do not find where I can see this. In the gui there are only bond length and angles that can be directly viewed. And did not find them in the *.out files. Do you have an idea ?
Best regards
Pascal

Pascal Brault
DR CNRS
GREMI UMR7344
CNRS-Université d’Orléans
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