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: anna.garden@otago.ac.nz