If you need some computational power, you may use the EMSL's (Environmental Molecular Sciences Laboratory) clusters for free and submit your NWChem jobs using the ARROWS API. It is a good excuse to learn the NWChem Quantum Chemistry package!
https://arrows.emsl.pnnl.gov/api/qsharp_chem

This popularity poll is based on an idea by Miquel Duran after a seminar given by Matthias Bickelhaupt (see http://www.marcelswart.eu/dft-poll/newsitem.pdf). By choice only 20 density functionals are given in the Primera Divisió, 20 in the Segona Divisió with 10 reserve places available (in Segona Divisió) for additional suggestions (mail these to marcel.swart (at) udg.edu). The functionals are ordered alphabetically (except for the reserve places that are ordered chronologically).
Please indicate for both the Primera Divisió and the Segona Divisió what you think of current density functionals. NOTE THAT IT IS POSSIBLE TO LEAVE EMPTY SOME OF THE FUNCTIONALS, either by not indicating anything or by clicking ("Vot en Blanc", "None Of The Above").
The poll will be open until Oct. 1 2021, after which the ranking of density functionals for the year 2021 will be made.
https://www.surveylegend.com/survey/#/d29yZHByZXNzMTA5MTY4~-Mahn4Kc_JuFVwlBafi3

Electronic and photoelectron spectroscopy fundamentals and case studies by Andrew M. Ellis, Miklos Feher, Timothy G. Wright

Put in your calendar!
Unless something dramatic and unforeseen happens, the release of ORCA 5 has now been scheduled to take place on


Thursday JULY 1st, 2021


There will be an online event consisting of a short presentation and an Q&A session in the early evening of the 1st (probably around 5 pm, Central European Time). We hope that this allows as many users from overseas to take part in it as possible. The program will become available for download after the presentation.
On Friday July 2nd, we will have a day of detailed lectures going more in depth about the new features and the development that has taken place with additional room for questions and discussions.
We will post details about both online events here as soon as we have the organizational details under control. It will be similar in format to the last ORCA user's meeting.
We are looking really forward to this event and to all of you being able to work with, what we think is, the by far best ORCA there has ever been.

Take care!
Best wishes,
Frank (on behalf of an incredibly excited ORCA development team!)

International Workshop on Computer-Aided Materials Discovery

Virtual Lab successfully have held first week (Automation) of international workshop on Computer-Aided Materials Discovery. More than 800 people registered and around 300 people attended yesterday. Special thanks to Prof. Nicola, Seungwu and Kristian.
Next week, we are going to discuss about "Data-driven research" with pioneers. Prof. Claudia, Gian-Marco, Stefano and Dr. Jain will give a talk.
This workshop is FREE but PRE-REGISTERED RESEARCHER ONLY (NO RECORDING PROVIDED TO UNREGISTERED ONE). Dont hesitate register here!!
(https://www.materialssquare.com/workshop)

Week 2 (Data-Driven Research) : June 3, 09:00 13:00 (PDT, San Francisco) <> June 3, 18:00 22:00 (CEST, Paris)
* (B-1) Claudia Draxl (Humboldt) : From Data to Knowledge
* (B-2) Gian-Marco Rignanese (UCLouvain) : Materials Informatics: The Combined Power of High-Throughput ab Initio Calculations and Machine Learning
* (B-3) Stefano Curtarolo (Duke) : To Mix or Not to Mix? Addressing Tangible Problems with Entropy Denoscriptors
* (B-4) Anubhav Jain (LBL) : Conducting and Enabling Data-Driven Research through the Materials Project

https://www.materialssquare.com/workshop

Organic Stereochemistry Experimental and Computational Methods by Hua-Jie Zhu

Free webinar: Teaching Computational Chemistry with SCIGRESS

We are honored to invite you to our free webinar: Teaching Computational Chemistry with SCIGRESS.

Date: 09 June 2021
Time: 9:30AM EDT (Eastern Daylight Time)
Duration: 1h

During the meeting we will show, how to use SCIGRESS (former CAChe) to perform productive and interesting classes for students.

We are meeting at Google Meet. You can join directly with the link: meet.google.com/yrm-mzga-mxn

The webinar is completely free. After it you will also have the possibility to enjoy SCIGRESS with a full 30-day free trial version.

We hope to see you at the webinar!
Fujitsu Computational Chemistry Group

https://www.fqs.pl/en/chemistry/products/scigress

Potassium’s electrons slowly transform into anions under pressure | Research | Chemistry World
https://www.chemistryworld.com/news/potassiums-electrons-slowly-transform-into-anions-under-pressure/4013780.article

New form of silicon could enable next-gen electronic and energy devices
https://phys.org/news/2021-06-silicon-enable-next-gen-electronic-energy.html

Mechanochemical peptide bond formation behind the origins of life
https://phys.org/news/2021-06-mechanochemical-peptide-bond-formation-life.html

Eyringpy2.0

Eyringpy is a program for computing rate constants using the transition state theory (TST), in the gas phase and in solution. The Gibbs activation energy is obtained by computing from scratch the canonical partition functions. Unimolecular and bimolecular reactions with one or two products are supported. Rate constants of bimolecular reactions involving the formation of pre-reactive and/or product complexes are also estimated. The reaction symmetry is considered. One-dimensional Wigner and Eckart tunneling corrections are also available. To compute rate constants in solution, Eyringpy employs the Collins–Kimball theory to include the diffusion-limit, the Marcus theory for electron transfer (ET) processes, and the molar fractions to account for the effect of pH in aqueous reactions. Two versions are available.

In Eyringpy2.0, the IRC-Analysis is available for monitoring the evolution of primitive changes along the intrinsic reaction coordinate (IRC). For now, the available primitive changes that can be studied are the bond distances, angles, Wiberg bond indices, natural charges, dipole moment, orbital energies (and related properties), and reaction forces. A spline interpolator from Python's Scipy library is used to smooth the energy profiles. In addition, a discriminator to remove points causing noise in the energy profiles is also available. The Python's Matplotlib library is used for plotting the evolution of the primitive changes along the IRC.
If you are interested in Eyringpy, visit our web page:
https://www.theochemmerida.org/eyringpy

More metallomimetic chemistry from boron | Research | Chemistry World
https://www.chemistryworld.com/news/more-metallomimetic-chemistry-from-boron/4013817.article

The next books that we're going to post here are a personal selection for the "get started with quantum mechanics" pack. If you have any suggestion, share in the comments.

Trigonometry by David I. Schneider Callie J. Daniels John Hornsby Margaret L. Lial

FEBS advanced course Computational Approaches to Understanding and
Engineering Enzyme Catalysis will be held from 19 to 22 October 2021 in
Oulu / FINLAND in a hybrid way (both PHYSICAL and ONLINE participation is
possible).
Registrations are open until 30 June 2021.

For detailed information and application criteria please
visit the FEBS2021 website
https://computationalenzymeengineering2021.febsevents.org/

The program is available here:
https://computationalenzymeengineering2021.febsevents.org/programme-features

Elk version 7.2.42 released

Elk version 7.2.42 has just been released.

The most significant improvement in this version is a new RAM disk feature for storing direct-access files in memory.
---------------------
elk-7.2.42
-added new RAM disk feature which allows Elk to store direct-access files in memory and can dramatically speed up calculations; enable this by setting 'ramdisk' to .true. in elk.in
-many optimisations throughout the code
-fixed an issue with the scissors operator in optical response code (task=320, 330, 331) for materials which are nearly metallic; thanks to Peter Elliott for pointing this out
-further improved the electron-phonon mean-field code
-added variables 'scalex', 'scaley' and 'scalez' to the input file; these allow scaling of the unit cell in the Cartesian directions

https://sourceforge.net/projects/elk/

Basis Sets in Computational Chemistry by Eva Perlt

Dear ORCA Users - for the release of ORCA 5.0 there will be a webinar with an introduction by F. Neese, presentations by the authors and plenty of room for discussions and questions. The webinar will be hosted in ZOOM and will take place on the 1st and 2nd of July with an introductory talk in the evening of the 1st and scientific talks on the 2nd of July.

Here are the ZOOM links for the two days :

ORCA 5.0 Release Webinar Grand Opening
Time: Jul 1, 2021 opens 04:30 PM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 5 pm
Join Zoom Meeting:
https://us02web.zoom.us/j/87800425716?pwd=dWhIcGFZQ05pNDBEVXlXVHRvYjFRUT09

ORCA 5.0 Release Webinar
Time: Jul 2, 2021 opens 08:30 AM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 9 am
Join Zoom Meeting:
https://us02web.zoom.us/j/89314236320?pwd=WGJaRHFsRGdFUUFrdkZPOW9EczhiUT09

Note that you don't need to register and the meeting is free of charge, the only restriction is that we have a max of 300 participants, so be quick ;-)

Looking forward to seeing many of you at the meeting !