8th ORCA USER Meeting

ORCA - Environmental effects, from solids to biology

  • Start: Dec 6, 2022 02:45 PM (Local Time Germany)
  • End: Dec 7, 2022 07:00 PM
  • Speaker: divers
  • Location: Online presentation
  • Host: Frank Wennmohs
  • Contact: frank.wennmohs@kofo.mpg.de
8<sup>th</sup> ORCA USER Meeting
The meeting will take place as a ZOOM webinar and you don't need to apply or register for participation. We will post the link for the webinar the day before the meeting in the ORCA forum. Note that we have two poster sessions in which you have the chance to present and discuss your projects with the community and the developers. Send us your poster abstract to: orca-cfp@kofo.mpg.de, deadline November 27th ).

Program December 6:

  • 14.45 Frank Neese (Welcome)
  • 15.00-15.30 Christoph Riplinger /FACCTS (QM/MM and ONIOM in ORCA)
  • 15.40 - 16.00 Simon Müller / TUHH (openCOSMO-RS: efficient parameterization from the ground up)
  • 16.00 - 16.20 Giovanni Bistoni, Lorenzo / Univ. Perugia (computational modeling of electrocatalytic processes on coordination polymers)
  • 16.20 - 16.40 Johannes Gorges / Mulliken Center Bonn (reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set)
  • 16.40 - 17.00 Dimitrios Manganas / MPI KoFo (theoretical spectroscopy protocols for solids and surfaces)
  • 17.30 - 19.00 POSTER SESSION I

Program December 7:

  • 14.30 - 15.00 Patrick Kibies / TU Dortmund (the EC-RISM integral equation-based solvation model for ORCA calculations)
  • 15.00 - 15.30 Abhishek Sirohiwal / Stockholm Univ. (Multiscale Simulations of Light Harvesting Assemblies)
  • 15.40 - 16.00 Martin Brehm / Halle (tba)
  • 16.00 - 16.20 Alexander Auer/ MPI KoFo (calculating NMR chemical shifts in solds)
  • 16.30 - 18.00 POSTER SESSION II
  • 18.15 - 19.00 Frank Neese (concluding remarks - next evolution steps of ORCA)
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