Hands-on Energy Decomposition Analysis with ADF
Instructor: Dr Paul Jerabek, Centre for Theoretical Chemistry and Physics, Massey University
Dates: 6-7 December 2017
Location: Department of Chemistry, University of Otago
The goal of this hands-on workshop is to make you familiar with the Energy Decomposition Analysis (EDA) and its variant for asymmetrical systems, EDA-NOCV, as implemented in SCM’s program package ADF.
In the EDA, it is possible to determine the intrinsic bond strength between two (or more) fragment in a variety of systems. It is possible to analyse donor-acceptor and electron-sharing bonds. Its biggest strength is the possibility to decompose the orbital interactions quantitaively into their respective components, e.g. sigma-type, pi-type, etc.
To sign up, please email Anna: email@example.com