Pylaeva Svetlana22–26 November 2021 "Computational Spectroscopy of Noncovalent Interactions: Workshop". The classes will be given by Dr. Svetlana Pylaeva (Postdoctorate Research Fellow, Dynamics of Condensed Matter, Theoretical Chemistry, University of Paderborn, Germany).

In 21st century performing computational chemistry studies and interpreting the ubiquitous theoretical results has become an essential part of the everyday work of many researchers working in the fields of physical, organic and organometallic chemistry, molecular physics and others. For example, experimental spectroscopic methods go hand in hand with computer simulations, often providing atomistic detail information about systems under study.

During the workshop we will revise and provide necessary theoretical background for running quantum-chemical calculations of isolated and condensed phase systems, calculate their geometric and spectroscopic properties (IR, NMR, EPR). The participants will learn to use a set of computer codes (ORCA, CP2K), explaining structure of the input files as well as routines of computer simulations.

All participants should register for the workshop by sending an email to Prof. Dr. Peter Tolstoy This email address is being protected from spambots. You need JavaScript enabled to view it.

The registration deadline is November 1st.

The exact time and place of the event will be set later on and emailed to all registered participants.

Tentative Workshop Schedule

Monday, November 22  
10:00–13:00 Choice of level of theory (HF, DFT, post-HF, RI approximation)
13:00–14:00 lunch
14:00–17:00 Hands on (ORCA)
Tuesday, November 23  
10:00–13:00 Basis sets (standard and special, corrections, pseudopotentials)
13:00–14:00 lunch
14:00–17:00 Geometry optimization (rigid and relaxed scans)
Wednesday, November 24  
10:00–13:00 Spectra calculations (nuclear shieldings and spin-spin coupling constants, g-tensors and hyperfine coupling constants, normal modes and IR intensities)
13:00–14:00 lunch
14:00–17:00 Spectra calculations, continued
Thursday, November 25  
10:00–13:00 Condensed phase simulations (periodic boundary conditions, cell types, G(A)PW)
13:00–14:00 lunch
14:00–17:00 Analysis (TRAVIS) and visualisation tools (VMD)
Friday, November 26  
10:00–13:00 Discussions of participant’s personal projects
13:00–14:00 lunch
14:00–17:00 Discussions of participant’s personal projects