7th ORCA User Meeting - 15th / 16th of December 2021
"ORCA in action - showcase spectacular simulations"
In the afternoon of 15th and 16th December 2021, the 7th ORCA User Meeting
will take place as an online event. This time, the meeting will focus on real-life
applications and we will have plenty of space for you to present your own
calculations and how you use ORCA to solve challenging problems.
Keynote lectures will contain examples of the latest new ORCA features including
several applications of ORCA in different fields. Participation is free of charge and if you
want to present your own work (15 minute time slots) please send a one-page abstract to orca-cfp@kofo.mpg.de until November 15th.
We are looking forward to meeting you and learning about your applications,
stay tuned for further details on the schedule !
We are looking forward to our 7th ORCA User Meeting - and this time, the spotlight will be on your applications !
Thanks to all the great submissions, it was indeed very difficult to choose the contributed talks among all the
excellent abstracts. Here is the preliminary schedule for the meeting (all times in CET):
Day 1 15.12.2021
14.45 Welcome, Frank Neese
15.00-15.30 Phosphorus X-ray emission spectroscopy probes non-covalent interactions of phosphate biomolecule, Z. Mathe
15.40 - 16.00 What types of chemical problems benefit from density-corrected DFT ?
A probe using an extensive and chemically diverse test suite, G. Santra
16.00 - 16.20 Multiple scenarios where Orca Software and DFT calculation could help a non-computational chemist. F. Movilla
16.20 - 16.40 GD-LISC Effect: Joys and Sorrows of Modelling Tiny Molecules in Huge Cells, J. Pavlik
16.40 - 17.00 A theoreticians view on molecular properties, V. A. Tran
17.00 - 17.30 Keynote lecture, MPI CEC / MPI KoFo
17.40 - 18.00 Vibrational frequency calculations and FTIR spectroscopy yield insight into oxygen activation by a copper monooxygenase enzyme,
K. W. Rush
18.00 - 18.20 Paramagnetic NMR and bioinorganic chemistry at the Quantum level, L. Gigli
18.30-1900 Keynote lecture, industry contribution
Day 2 16.12.2021
14.45-15.30 Keynote lecture, industry contribution
15.40-16.00 Ab-initio methods for solids, A. Dittmer
16.00-16.20 Crystal structure refinement with charge density from ORCA 5.0 calculation using NoSphereA2 in OLEX2 1.5, M. Patzer
16.20-16.40 Important role of open metal sites in adsorption of various molecules in Basolite F300 and
Basolite C300 metal-organic frameworks, I. Mikulska
16.40-17.00 Infrared Sequence Alignment Enables Stereochemical Assignment of Complex Natural Products, F. Pultar
- break -
17.40-18.00 Co(II) Single Ion Magnets with imino-pyrrolyl ligands: Analysis and Design strategies. N. A. G. Bandeira
18.00-18.20 Applications of conventional configuration interaction techniques to antiferromagnetically
coupled systems: the case of iron-sulfur clusters, A. Kubas
18.20-18.40 Apical ligand effects on the electronic structure of Co(III) corroles, N. I. Neuman
18.40-19.00 Zero-field splitting in a Ni4 complex: Multiconfigurational and relativistic calculations with up to four active nickel(II) sites, R. Maurice
19.00 Concluding remarks, ORCA developer team
Note:
The ZOOM link will be published here in the forum a few days before the meeting.
Dear Users - we now have a final schedule for the 7th ORCA user meeting !
Thanks for all your awesome contributions, we are looking forward to a great
meeting with plenty of your science !
7th ORCA User Meeting:
"ORCA in action - showcase spectacular simulations"
Open Webinar, December 15th - 16th, 2021
Day 1 15.12.2021
14.45 Welcome, Frank Neese
15.00-15.30 Phosphorus X-ray emission spectroscopy probes non-covalent interactions of phosphate biomolecule,
Z. Mathe
15.40 - 16.00 What types of chemical problems benefit from density-corrected DFT ?
A probe using an extensive and chemically diverse test suite, G. Santra
16.00 - 16.20 Multiple scenarios where Orca Software and DFT calculation could help a non-computational chemist, F. Movilla
16.20 - 16.40 GD-LISC Effect: Joys and Sorrows of Modelling Tiny Molecules in Huge Cells, J. Pavlik
16.40 - 17.00 A theoreticians view on molecular properties, V. A. Tran
17.10 - 17.40 A Combined Spectroscopic and Computational Study on the Mechanism of Iron-catalyzed
Aminofunctionalization of Olefins, I. Harden
17.50 - 18.10 Vibrational frequency calculations and FTIR spectroscopy yield insight into oxygen activation
by a copper monooxygenase enzyme, K. W. Rush
18.10 - 18.30 Paramagnetic NMR and bioinorganic chemistry at the Quantum level, L. Gigli
18.40-19.10 Charge Separation in Oxygenic Photosynthesis: The Role of Protein Electrostatics, A. Sirohiwal
Day 2 16.12.2021
15.00-15.30 ORCA goes Industry: some recent applications at Bayer, division Crop Science, M. E. Beck, D. Yepes Tejada
15.40-16.00 Ab-initio methods for solids, A. Dittmer
16.00-16.20 Crystal structure refinement with charge density from ORCA 5.0 calculation using NoSphereA2
in OLEX2 1.5, M. Patzer
16.20-16.40 Important role of open metal sites in adsorption of various molecules in Basolite F300 and
Basolite C300 metal-organic frameworks, I. Mikulska
16.40-17.00 Infrared Sequence Alignment Enables Stereochemical Assignment of Complex Natural Products,
F. Pultar
17.30-17.50 Co(II) Single Ion Magnets with imino-pyrrolyl ligands: Analysis and Design strategies.
N. A. G. Bandeira
17.50-18.10 Applications of conventional configuration interaction techniques to antiferromagnetically
coupled systems: the case of iron-sulfur clusters, A. Kubas
18.10-18.30 Apical ligand effects on the electronic structure of Co(III) corroles, N. I. Neuman
18.30-18.50 Zero-field splitting in an Ni4 complex: Multiconfigurational and relativistic calculations
with up to four active nickel(II) sites, R. Maurice
Or One tap mobile :
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International numbers available: https://us02web.zoom.us/u/kpRBMqTXA
Day 2, 16th of December :
Dec 16, 2021 02:00 PM Amsterdam, Berlin, Rome, Stockholm, Vienna
Please click the link below to join the webinar: https://us02web.zoom.us/j/84888004154?p ... 9BK0tyUT09
Passcode: 866009
Or One tap mobile :
US: +16699006833,,84888004154#,,,,*866009# or +19294362866,,84888004154#,,,,*866009#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 669 900 6833 or +1 929 436 2866 or +1 253 215 8782 or +1 301 715 8592 or +1 312 626 6799 or +1 346 248 7799
Webinar ID: 848 8800 4154
Passcode: 866009
International numbers available: https://us02web.zoom.us/u/kcp9UIII5B
