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

Elk version 10.0.15 released

Most of the code is now considerably faster without incurring any loss
of precision. This is thanks to more efficient use of the FFT as well as
improved parallelism.

The phonon code has also been enhanced and now includes the non-analytic
term in the dispersion which is calculated using the Born effective
charges and the dielectric function. This gives the correct LO-TO
splitting for polar semiconductors in the q → 0 limit. See the GaAs and
hBC examples in the examples/phonons-superconductivity/ directory.

The ultra long-range ansatz and spin-dependent vector potentials have
been further improved thanks to Wenhan Chen and Eddie Harris-Lee.

Elk has now been in continuous development for over 22 years.

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

ORCA 6 - Exploring models for environmental effects

🚀 CP2K 2024.2 Was Just Released! 🚀

🔔 New Features 🔔

📘 Expanded Methods Section: Many new pages added to the manual.
💥 ECP Nuclear Gradients
📚 New Basis Sets
🧬 TDA Kernel Methods
🔬 Bethe Salpeter Equation for Molecules
📈 Stress Prediction in NequIP & Allegro
🌐 GW for Small Unit Cells with Full k-Points
⚡️ Hedin Shift for G0W0
🔄 i-PI Server Functionality
🛠 Infrastructure for Kpoint Symmetries

📦 New Libraries 📦
🤖 Machine Learning with the DeePMD-kit
💎 Dispersion Correction with the DFTD4 Library
🖥 GPU Support via OpenCL

⚠️ Breaking Changes ⚠️
🆙 Increased ScaLAPACK Default Block Size to 64
❌ Removed BROYDEN_MIXING_NEW Option
🗑 Removed KP_RI_EXTENSION_FACTOR Keyword
⛔️ Marked Support for QUIP and PEXSI as Deprecated

🐞 Fixes 🐞
🎯 Fixed Oscillator Strength for TDDFT+SOC
🛡 Optimized External Potential Parsing
🧾 PWDFT: Band Gap & Total Energy Printout
🔧 Fixed Bug in Screening of HFX Derivatives
🔍 Fixed Bug in Printout of Eigenvalues & Eigenvectors
🧪 Improved Element Comparison in Reftraj
⚙️ Allegro: Fixed Parallelization with Virials
📂 FFTW: Fixed Import/Export Wisdom File

🌟 Stay updated and explore the new capabilities! 🌟
🔗 Check out the full release details here: https://github.com/cp2k/cp2k/releases/tag/v2024.2

ORCA 6 - Solvation: new features