Dr. Serge Gorelsky conducts Computational Chemistry Workshops aimed to help graduate students, postdoctoral fellows and researchers to use computational chemistry tools in the most effective way. A typical AOMix workshop consists of two 2-and-a half hour sessions. Levels: beginner, intermediate, and advanced.
Topics discussed during the AOMix workshop:
- wave functions and chemical bonding
- electronic structure and electron population analysis; electronic structure descriptors
- covalent bonding and its MO description; overlap populations; overlap density-of-states (ODOS)
- Mulliken population analysis (MPA); basis set dependence: "good" basis sets versus "bad" basis sets; how to spot issues with MPA-derived descriptors
- partial density-of-states (PDOS)
- MO-derived reactivity rules; condensed Fukui functions
- 2- and multi-center bond orders; symmetry decomposition of bond orders; orbital occupancy-perturbed bond orders
- charge transfer (CT) interactions and their MO description; quantification of CT from one fragment to another; orbital contributions to CT
- energy decomposition analysis; orbital contributions to the electronic interaction energy; electronic polarization; MO description of polarization
- construction of orbital interaction diagrams
- charge decomposition analysis (CDA)
- open-shell species and spin-unrestricted MO formalism
- overlap between alpha- and beta-spin molecular orbitals; concept of corresponding orbitals
- frozen orbital approximation: when does it work and can be useful
- electronic relaxation in redox processes; effects of covalency on electronic relaxation
- broken-symmetry calculations; construction of open-shell wave functions for multi-nuclear systems
Upcoming AOMix software workshops
TBA. Please contact Dr. Serge Gorelsky (software@sg-chem.net) if you are interested to arrange a workshop at your Department / Institution.
Past AOMix software workshops
March 22, 2016: University of Toronto in Mississauga (UTM). Host: Professor U. Fekl.
May 21-22, 2015: Department of Chemistry, University of Rochester, Rochester, NY. The workshop is free to attend for AOMix license holders.
Thursday, May 21: morning session from 10 AM till 11:30 AM, lunch break, afternoon session from 1:00 PM till 3:00 PM
Friday, May 22: morning session from 10 AM till 11:30 AM, lunch break, afternoon session from 1:00 PM till 3:00 PM
Host: Professor Michael Neidig
- September 26, 2014: 1-day workshop at University of Paderborn, Paderborn, Germany. Host: Professor Gerald Henkel.
- September 23, 2014: 1-day workshop at Department Chemie, Ludwig-Maximilians-Universität München (Butenandtstr. 5-13, Haus D 81377 München), Germany. Host: Professor Sonja Herres-Pawlis.
