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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 2026 edition of the Virtual Winter School on Computational Chemistry will be proudly sponsored by:

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