MOLECULAR ORBITALS OF TRANSITION METAL COMPLEXES
Yves Jean, Colin Marsden

Severe bug in ORCA 5.0.1
All users are advised to update to 5.0.2 and check previous results using ORCA 5.0.1

This ORCA release is especially relevant as it fixes a race-condition in a combination of shared matrices and parallel linear algebra, leading to unreliable results and undefined run-time behaviour the more cores have been used.
Due to this bug, all users are thoroughly encouraged to upgrade their ORCA version to 5.0.2 immediately!

UCSF ChimeraX version 1.3 has been released!

ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:

https://www.rbvi.ucsf.edu/chimerax/download.html

Updates since version 1.2 (May 2021) include:

- AlphaFold tool and command to get AI-predicted protein structures
- Selection Inspector to inspect/change attributes of atoms, bonds, etc.
- Scale Bar tool and command
- new BLAST Protein GUI with easier controls for showing hit info such as
source species, crystallographic resolution, ligands in structure
- Altloc Explorer tool and command to switch among alternate locations
- model loops and missing segments with Modeller
- combine or copy models
- change bond lengths
- apply command files iteratively to multiple input files
- list multiple map-fitting solutions from global search

Quantum Mechanics and Machine Learning Used To Accurately Predict Chemical Reactions at High Temperatures
https://scitechdaily.com/quantum-mechanics-and-machine-learning-used-to-accurately-predict-chemical-reactions-at-high-temperatures/

Dear participants - here are the ZOOM links for the 7th ORCA user meeting:

Day 1 - 15th of December :

Dec 15, 2021 02:00 PM Amsterdam, Berlin, Rome, Stockholm, Vienna

Please click the link below to join the webinar:
https://us02web.zoom.us/j/84620722628?p ... JOYzgzZz09
Passcode: 662124

Or One tap mobile :
US: +16699006833,,84620722628#,,,,*662124# or +19294362866,,84620722628#,,,,*662124#
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: 846 2072 2628
Passcode: 662124
International numbers available: https://us02web.zoom.us/u/kpRBMqTXA

7th ORCA USER MEETING PROGRAMME

* 14.45 Welcome, Frank Neese

* 15.00-15.30 Phosphorus X-ray emission spectroscopy probes non-covalent interactions of phosphate biomolecule, Z. Mathe
Chair: B. Helmich-Paris

* 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 on-computational chemist, F. Movilla

* 16.20 - 16.40 - cancelled -
* 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
Chair: A. Papadopoulos

* 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

ORCA Users' meeting 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

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
Chair: E. Schiavo

* 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
Chair: A. Auer

* 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

* 19.00 Concluding remarks, ORCA developer team

Scientists unveil drug discovery tool to screen more than 11 billion compounds
https://phys.org/news/2021-12-scientists-unveil-drug-discovery-tool.html

Registrations are now open for the 8th Virtual Winter School for Computational Chemistry which will take place 21-25th February 2022.
Full information and the registration page can be found here: www.winterschool.cc Registration is free for all participants.
The Virtual Winter School for Computational Chemistry covers a broad range of topics in computational and theoretical chemistry. The extended lecture format allows ample time to cover both introductory material on topics as well as the latest research developments.
There will also be two ‘hands on’ workshops on how to use quantum chemical programs, including Gaussian and ADF this year.

Confirmed speakers for the 2022 edition include:

* Professor Roald Hoffman (Cornell University)
* Dr Joaquin Barroso (National Autonomous University of Mexico)
* Dr Stephane Irle (Oak Ridge National Laboratory)
* Professor Satoshi Maeda (Hokkaido University)
* Professor Dan Crawford (Virginia Tech)
* Professor Anastasia V. Bochenkova (Lomonosov Moscow State University)
* Dr Nicole Holzmann (Riverlane)
* Professor György M Keserű (Research Center for Natural Sciences)
* Professor Takeshi Yanai (Nagoya University)
* Professor Jeremy Harvey (KU Leuven)
* Professor Samer Gozem (Georgia State University)
* Professor Carla de Figuria (University College London)

We look forward to welcoming you at the 2022 event.

Virtual Winter School for Computational Chemistry Organising Committee

'CatGym' algorithm predicts better catalysts – Physics World
https://physicsworld.com/a/catgym-algorithm-predicts-better-catalysts/

MOKIT offers various utilities and modules to transfer MOs among various quantum chemistry software packages. Besides, the automr program in MOKIT can set up and run common multi-reference calculations in a black-box way.
https://gitlab.com/jxzou/mokit

Happy new year to all the friends and colleagues on the Computational Chemistry Group. May 2022 bring great achievements to all of you!