'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

A single molecule makes a big splash in the understanding of the two types of water
https://phys.org/news/2022-01-molecule-big-splash.html

Lectures and files by Mark S. Gordon (GAMESS' father):
https://www.msg.chem.iastate.edu/tutorials/

Hello, everyone, just a quick reminder that the event is almost here so, don't forget to subscribe:

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

Powerful New Superpower Molecule Could Revolutionize Science
https://scitechdaily.com/powerful-new-superpower-molecule-could-revolutionize-science/

Elk version 8.3.15 has just been released.

This version is considerably faster than previous versions, particularly for spin-polarised calculations. This is thanks to improvements in the second-variational step as well as in computing the density and magnetisation. Calculation of potential matrix elements (used for example in TDDFT and ultra long-range) have been made single-precision. This speeds up the calculations by nearly a factor of 2 without any noticeable loss in overall precision.

The meta-GGA code is now both faster and more reliable. It has also improved the predictions of the magnetic properties of materials with functionals such as SCAN. Thanks to Pietro Bonfa for all the testing.

The tensor moment code has been extensively re-written and simplified. The tensor moments are now exclusively 3-index and real. See the release notes and examples for details. Fixed tensor moment (FTM) calculations now work properly. Thanks to Leon Kerber for the analysis and testing.

Finally, the electron-phonon Bogoliubov code is now finalised but should still be considered as experimental. Thanks to Chung-Yu Wang for all the coding and careful testing.

https://elk.sourceforge.io/