🚀 Still using Avogadro 1? It's time to upgrade! Check out the upcoming Avogadro 2 version, packed with tons of new features that will enhance your chemistry projects. Explore the latest release here: https://github.com/OpenChemistry/avogadrolibs/releases/tag/1.99.0 🌟🔬 #Chemistry #Avogadro2 #NewFeatures #UpgradeNow

Redox-fluid ligand stabilised as triradical for the first time | Research | Chemistry World
https://www.chemistryworld.com/news/redox-fluid-ligand-stabilised-as-triradical-for-the-first-time/4019662.article

Scientists create computer program that 'paints' the structure of molecules in the style of famous Dutch artist
https://phys.org/news/2024-07-scientists-molecules-style-famous-dutch.html

Very, very cool chemistry channel!

https://www.youtube.com/@ThreeTwentysix

🚀 Big ORCA 6.0 Release Event! 🎉

📅 Program Details:

Thursday, 25th July 2024:

🕘 Frank Neese (90 minutes incl. Q&A)
- Intro & Welcome
- Architecture of ORCA 6
- New Features and Benchmarks

🕥 *30 minutes break*

🕘 Christoph Riplinger (20 minutes incl. Q&A)
- New Multiscalar and Embedding Features

🕘 Bernardo De Sousa (20 minutes incl. Q&A)
- New ORCA optimizers: GOAT for Conformational Ensembles and Global Minima
- Docker for Optimal Intermolecular Interactions
- DeltaSCF for Excited State Convergence

🕘 Anneke Dittmer (20 minutes incl. Q&A)
- Exploring Models for Environmental Effects: From Explicit Solvation to Electrostatic Embedding of Crystals

Friday, 26th July 2024:

🕘 Dimitrios Liakos (20 minutes incl. Q&A)
- Versatile and Efficient Control over Complex ORCA Workflows: Compound

🕘 Miquel Garcia-Ratés (20 minutes incl. Q&A)
- Solvation in ORCA - New Features

🕘 Stan Papadopoulos (20 minutes incl. Q&A)
- Automated Code Generation in ORCA: From Ansatz to Correlation Gradients, Response Properties, and More

🕥 *30 minutes break*

🕘 Georgi Stoychev (20 minutes incl. Q&A)
- The Scalar Relativistic X2C Method in ORCA

🕘 Marcos Casanova (20 minutes incl. Q&A)
- Recent Advances in Single-Reference, Excited-State Methods for Open-Shell Systems

🕘 Benjamin Helmich-Paris (20 minutes incl. Q&A)
- New Features of CASSCF with ORCA - CAS/NEVPT2, AVAS, TRAH, and NTOs

🕥 *30 minutes break*

🕘 Dimitrios Manganas & Nicolas Foglia (20 minutes incl. Q&A)
- Spectroscopy in ORCA 6.0: A Unified "Theoretical Optical Spectrometer"

🕘 Pauline Colinet & Petra Pikulova (20 minutes incl. Q&A)
- Improving the Efficiency of Electrostatic Embedding with the Aid of the Fast Multipole Method
- Simulating Magnetic Properties with Quasi-Degenerate Perturbation Theory

🕘 Giovanni Bistoni (20 minutes incl. Q&A)
- Energy Decomposition and Wavefunction Analysis with ORCA

🕒 Broadcast Times:

📅 Thursday, 25th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)

📅 Friday, 26th July:
- Broadcast 1: Start 08:00 CEST (GMT/UTC+2)
- Broadcast 2: Start 18:00 CEST (GMT/UTC+2)

🌍 We aim to broadcast so that almost every timezone will have a chance to watch and participate! Presenters will be ready to answer your questions after each talk. After the event, all videos will be available online for re-watching anytime.

🔗 ZOOM Webinar links will be posted here a few days before the event, so stay tuned! 📢

#ORCA6Release #ComputationalChemistry #ORCAEvent #StayTuned #ExcitingFeatures #GlobalBroadcast

🌟 2024 R2 Public Release of GAMESS - Key Features: 🌟

- 🔍 Optimized Initial Guess Procedure: Enhanced efficiency in DEA- and DIP-EOMCC calculations.
- 📊 QUAO Updates: Atomic charges printing based on QUAO populations and DFT warnings.
- ⚛️ R-8 Dispersion Enhancements: R-8 dispersion energies for EFP-EFP and EFMO, with analytic gradients.
- 🔬 Multi-FED-FCD Implementation: Supports FCD and Multi-FED-FCD for advanced calculations.
- 🐞 Numerous Bug Fixes: Fixes across various calculations, including DEA-EOMCC, PCM, and more.
- 🖥 Software Updates: Improved support for various compilers and libraries, including NVIDIA HPCX and Arm Compiler.
- 🚀 Build Support Updates: NVIDIA HPCX, Arm Compiler, and various performance libraries.
- 📈 Continuous Integration Workflow Enhancements: Updates to streamline and improve CI processes.

Read the complete release notice here https://www.msg.chem.iastate.edu/GAMESS/versions.html

Download GAMESS here https://www.msg.chem.iastate.edu/GAMESS/download.html

#GAMESS #ComputationalChemistry #SoftwareUpdate #2024R2Release #ChemistryTools #ScienceTech

Here are the ZOOM links for the Big ORCA 6.0 release event:

Two more days to go!

📅 Jul 25, 2024 08:00 AM (Amsterdam, Berlin, Rome, Stockholm, Vienna)
ORCA 6.0 Release Event Session 1 - Eastern Timezones
Link: https://eu02web.zoom-x.de/j/69192599613?pwd=G5knbRqiQAXvWMlyAXnwKrGjd0bCXQ.1
Passcode: 358118

📅 Jul 25, 2024 06:00 PM (Amsterdam, Berlin, Rome, Stockholm, Vienna)
ORCA 6.0 Release Event Session 1 - Western Timezones
Link: https://eu02web.zoom-x.de/j/65542809770?pwd=bUB36thsKQPejsWENaKwTdEtAgPJYe.1
Passcode: 538844

📅 Jul 26, 2024 08:00 AM (Amsterdam, Berlin, Rome, Stockholm, Vienna)
ORCA 6.0 Release Event Session 2 - Eastern Timezones
Link: https://eu02web.zoom-x.de/j/69516585832?pwd=ECNFvG6TQTMXnwGr1aBphmAVgYvkDT.1
Passcode: 090768

📅 Jul 26, 2024 06:00 PM (Amsterdam, Berlin, Rome, Stockholm, Vienna)
ORCA 6.0 Release Event Session 2 - Western Timezones
Link: https://eu02web.zoom-x.de/j/65489837349?pwd=OzJdqj7Z8CayAov43M57SNW3eWaRgS.1
Passcode: 830184

🔗 If you want to share the links with someone who does not have access to the ORCA forum, here is the link to the official MPI KoFo page with all information:
Link: www.kofo.mpg.de/events/38693/2540

A new element on the periodic table might be within reach
https://www.sciencenews.org/article/new-element-120-periodic-table

The ORCA 6.0 Release event starts in 5 minutes:

https://eu02web.zoom-x.de/j/69192599613?pwd=G5knbRqiQAXvWMlyAXnwKrGjd0bCXQ.1

📢 xtb Version 6.7.1 Latest Release 📢
🐞 Bugfix release for the upcoming ORCA 6. 🚀

⚠️ Note: Due to the deprecation of the C++ compiler, the Windows version is 6.7.1pre, as the compilation excluded C-API tests for xtb and CPCM-X and used the previous version of dftd4 (v3.4.0). In the next release, we will likely fully switch to the icx-cl compiler.

📌 What's Changed:
- 🔧 fix no omp build in #984
- 📝 add indentation to CI in #978
- 📦 add dependencies in meson build in #991
- 🛠 fix gfnff restart in #992
- 📈 GFNFF: Update ntrans in latPoint structure in #993
- 💾 reduce memory usage in egbond_hb for GFN-FF in #994
- 🔄 update gfnff_lists JSON output by @Thomas3R in #1005
- 🗂 include preprocessor definitions in #1008
- ➕ add --ceh flag in #1010
- ⚙️ allow disabling cell optimization via command line argument in #1011
- 🛠 fix CI in #1021
- ❌ error tblite/ptb + solvation in #1020
- 📚 update solvation docs in #1028
- 🗺 mapping between tblite and xtb in #1026
- 🔧 refactor geometry optimization (part 2) in #982
- 🔢 increase number of characters for Schoenflies notation from 4 to 6 in #1056
- 🔄 change sign of Fukui indices in #1057
- ✅ fixes #1054 by ensuring thread safety of hessian calculations with GFN-FF in #1061
- 🛡 fix ESP SegFaults with GCC in #728

🔗 https://github.com/grimme-lab/xtb/releases/tag/v6.7.1

The official YouTube channel from the ORCA team is up and running! 🎥🔬

🔗 https://www.youtube.com/@orcaquantumchemistry

#QuantumChemistry #ORCA

New ORCA 6 Optimizers

📚 If you struggle to manage your references while writing your papers, there's a new Zotero version, and this one is a big step forward for the free reference manager! 🚀

🎉 We’re thrilled to announce the release of Zotero 7! 🎉

Check out the official announcement here: Zotero 7 Release

Details here: https://www.zotero.org/blog/zotero-7/

Download here: https://www.zotero.org/download/

10 million UV-vis data points are freely available for researchers.

https://www.ornl.gov/news/computational-scientists-generate-molecular-datasets-extreme-scale