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!

CP2K 9.1 was just released
https://github.com/cp2k/cp2k/releases/tag/v9.1.0
------------------------------
Released December 31, 2021
* Fix MacOS build (#1316)
* Add NEWTONX interface (#1794)
* Add Gromacs QM/MM support (see also)
* Add experimental support for HIP and OpenCL to DBCSR
* Adopt BSD3 license for new performance critical code (#1632)
* Add GAL21 forcefield (#1579)
* Upgrade to MPI_THREAD_SERIALIZED (#1564)
* Add new pseudopotentials and basis sets (#1547, #1551)
* Add analytical derivatives of the MO coefficients wrt nuclear coordinates (#1706)
* Add forces for RI-HFX (#1688)
* Add forces for TDDFT (#1670, #1759)
* Regularized RI for periodic GW (#1776)
* Add beadwise constraints to PINT (#1734)
* Add analytical stress tensor for NNP (#1783)
* Add ghost particles and tip scan for xTB (#1578)
* Add forces and stress tensor for MP2-based double-hybrids (#1647)
* Rewrite regtesting noscript in Python, arguments changed slightly (#1548)

Quantum Breakthrough: How To Transform Vacancies Into Quantum Information
https://scitechdaily.com/quantum-breakthrough-how-to-transform-vacancies-into-quantum-information/

There is a new IboView release available!

IboView is a program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). IboView's main features include:

* Visualization of electronic structure from first-principles DFT, in terms of intuitive concepts (partial charges, bond orders, bond orbitals)---even in systems with complex or unusual bonding.
* Publication quality graphics, very fast visualizations, and a simple user interface
* Import of wave functions from Molpro, Orca, Molcas, and Turbomole. IboView can also compute simple Kohn-Sham wave functions by itself, using the embedded MicroScf program. Additionally, IboView can be used as a plain orbital viewer if advanced analysis features are not required.
* Visualization of electronic structure changes along reaction paths. Using the techniques described Electron flow in reaction echanisms---revealed from first principles and implemented in IboView, curly arrow reaction mechanisms can be determined directly rom first principles!
IboView is developed by the Gerald Knizia group (initially at Universität Stuttgart, now at the Pennsylvania State University).

http://www.iboview.org/index.html

How to test the limits of quantum mechanics
https://phys.org/news/2022-01-limits-quantum-mechanics.html