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 !

OVITO is a scientific visualization and analysis software for atomistic and particle simulation data. It helps scientists gain better insights into materials phenomena and physical processes. OVITO Basic is freely available for all major platforms under an open source license. It has served in a growing number of computational simulation studies as a powerful tool to analyze, understand and illustrate simulation results.
https://www.ovito.org/

New high-speed method for spectroscopic measurements
https://phys.org/news/2021-06-high-speed-method-spectroscopic.html

In Extraordinary Experiment, Physicists Bring Human-Scale Object to Near Standstill, Reaching a Quantum State
https://scitechdaily.com/in-extraordinary-experiment-physicists-bring-human-scale-object-to-near-standstill-reaching-a-quantum-state/

Hello! Just a friendly reminder that tomorrow is the ORCA 5.0 release.
With all the new libraries, ORCA will be the fastest quantum chemistry code available. Do you use ORCA or have plans to use it?

Scientists Can Now Design Single Atom Catalysts for Important Chemical Reactions
https://scitechdaily.com/scientists-can-now-design-single-atom-catalysts-for-important-chemical-reactions/

Hello! Just an update: the timezone for the ORCA event is CEST and not CET so, pay attention! The ICS file was updated to the correct timezone.

Here is the updated calendar:https://outlook.live.com/owa/calendar/00000000-0000-0000-0000-000000000000/d239d33d-d630-4004-b7cd-1055fe535804/cid-61C17A0EC72B05C7/index.html

See the Highest-Resolution Atomic Image Ever Captured - Scientific American
https://www.scientificamerican.com/article/see-the-highest-resolution-atomic-image-ever-captured/

Hello guys

I Have a question

If have expect that a molecule can aggregate to form a self-assembled system, can I use gaussian to see predict UV spectrum

?

and how can I know if my molecule is fluorescent ?