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Workshop - ORCA 6

Day 4

Thursday 30th Jan 2025

ORCA Team
Max Planck Institute für Kohlenforschung, FACCTs
Germany
14:00 CET

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All times are in CET.

Recordings can be accessed through following the links for each session.

Time Session Title Speaker(s)
2:00 pm ORCA 6 - New Features and Benchmarks Frank Neese
2:30 pm Real World Chemistry Simulations with ORCA 6 Christoph Riplinger
2:50 pm ORCA's New GOAT (Conformer Search Tool), Docker, and Solvator Modules Bernardo de Souza
3:10 pm Q&A
3:20 pm Break
3:30 pm ORCA Hands-On Session - Introduction Anneke Dittmer
4:00 pm ORCA Hands-On Practical Session with Breakout Rooms Anneke Dittmer and Various Colleagues from FACCTs and MPI KOFO
4:45 pm Break
5:00 pm NMR Spectroscopy with ORCA Alexander Auer
5:15 pm CASSCF/MR Calculations with ORCA Benjamin Helmich-Paris, Kantharuban Sivalingam
5:30 pm STEOM-CCSD with ORCA Marcos Casanova Paez
5:45 pm Local Energy Decomposition Methods in ORCA Giovanni Bistoni
6:00 pm Q&A for Special Sessions (NMR, CASSCF, STEOM-CCSD, LED), as well as Q&A for general questions (Neese, Riplinger, de Souza) with Individual Breakout Rooms
6:30 pm Closure

Hands-On Session Preparation

To ensure a smooth and productive practical hands-on session, we kindly ask participants to complete the following preparations beforehand:

  1. Install ORCA
    Students should install ORCA in advance for the hands-on part of the workshop.
    - Installation Instructions: ORCA Installation Guide
    (Participants can register for free on the ORCA forum to download the software.)
    - ORCA Download: ORCA Download Page
  2. Install Avogadro as a GUI
    We recommend installing Avogadro as a graphical user interface for ORCA.
    - Installation Instructions: Avogadro Installation Guide
  3. Install ChimeraX as a GUI
    We also recommend installing ChimeraX as a graphical user interface for ORCA.
    - Installation Instructions: ChimeraX Installation Guide
    - Please also install the SEQCROW plugin! It can be installed via the Tools/More Tools menu within ChimeraX.

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Financial Support

The 2025 edition of the Virtual Winter School on Computational Chemistry is proudly sponsored by the School of Chemistry at the University of Edinburgh.

The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.

We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.

The Cooper Union
LIKAT
CECAM