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Markus Bursch

@markusbursch.bsky.social

Computational Chemist at FACCTs

2 Posts40 Follower41 Folgt
FACCTs@faccts.de · 4mo ago

Our paper on the #ORCA #Python Interface OPI is published in #JCTC! pubs.acs.org/doi/full/10.... Check it out and join the OPI community. OPI on GitHub: github.com/faccts/opi OPI documentation: www.faccts.de/docs/opi/docs #FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

ORCA Meets Python─The ORCA Python Interface OPI

The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

pubs.acs.org

FACCTs@faccts.de · 5mo ago

Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "𝘈𝘶𝘵𝘰𝘮𝘢𝘵𝘦𝘥 𝘙𝘦𝘢𝘤𝘵𝘪𝘰𝘯 𝘔𝘦𝘤𝘩𝘢𝘯𝘪𝘴𝘮 𝘋𝘪𝘴𝘤𝘰𝘷𝘦𝘳𝘺 𝘸𝘪𝘵𝘩 𝘖𝘙𝘊𝘈 𝘢𝘯𝘥 𝘈𝘐 𝘈𝘨𝘦𝘯𝘵𝘴" at the ACS Spring in Atlanta. Check out NEB-TS in our tutorial: www.faccts.de/docs/orca/6.... #FACCTs #QuantumChem #CompChem #AI #ACS2026

Finding Transition States with NEB-TS - ORCA 6.1 TUTORIALS

faccts.de

FACCTs@faccts.de · 5mo ago

#WEASEL helps our industry partners at Bayer solve real world challenges using quantum chemistry. Check out their paper investigating the isomerization potential of plant protection products on leaf surfaces. pubs.acs.org/doi/full/10.... #QuantumChem #Agrochemistry #PlantProtection #Workflows

Assessing Isomerization Potential of Plant Protection Products on Leaf Surfaces by Dislodgeable Foliar Residue Studies and a Simple Quantum Chemical Calculation Protocol

A small-scale dislodgeable foliar residue (DFR) study setup in the greenhouse was applied and validated to determine the parameters influencing the isomerization of active substances on the leaf surfa...

pubs.acs.org

@orca-qc-official.bsky.social · last yr.

Dear ORCA community, it took a while, but now the ORCA 6.0 article is out! It serves as generic reference for ORCA 6.x. However, if you are serious about supporting our efforts, please take note of the suggested citations at the end of each ORCA run. wires.onlinelibrary.wiley.com/doi/10.1002/...

Software Update: The ORCA Program System—Version 6.0

This article describes the philosophy behind- and new features in the ORCA quantum chemistry program suite, version 6.0.

wires.onlinelibrary.wiley.com

FACCTs@faccts.de · last yr.

The accessibility of state-of-the-art quantum chemistry is a core aspect of ORCA. We are therefore particularly proud that ORCA (@FACCTs & @orca-qc-official.bsky.social) is being used in such innovative projects as El Agente. Check it out! #ORCAqc #CompChem #LLM #QuantumChem #ChemSky

Acceleration Consortium@accelerationc.bsky.social · last yr.

👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...

Nicolas @nicolasn.bsky.social · last yr.

Reposting for other time zones. In my latest video I show how to parameterize bond length and angle force constants in a semiautomatic fashion using the #orca #compoundscripts module. I uploaded the files from the video to: github.com/niconeuman/p...

GitHub - niconeuman/parameterizeMoleculeFF: a minimal example to perform multiple relaxed surface scans of a small molecule

a minimal example to perform multiple relaxed surface scans of a small molecule - niconeuman/parameterizeMoleculeFF

github.com

Nicolas @nicolasn.bsky.social · last yr.

New video! How to use the orca compound script to calculate force field parameters for a simple molecule! These are the first steps of what I hope will become a series! #orca #compchem #academicsky #academicchatter #chemsky #science youtu.be/PY4pWL5VjZ4

@orca-qc-official.bsky.social · last yr.

This paper is the start of something big - a new way to use Multipoles in electronic structure calculations. We are extremely excited and proud that this is out now. pubs.acs.org/doi/10.1021/...

The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting

In this work, we describe the development of a new algorithm for the computation of Coulomb-type matrices using the well-known resolution of the identity (RI) or density fitting (DF) approximation. The method is linear-scaling with respect to system size and computationally highly efficient. For small molecules, it performs almost as well as the Split-RI-J algorithm (which might be the most efficient RI-J implementation to date), while outperforming it for larger systems with about 300 or more atoms. The method achieves linear scaling through multipole approximations and a hierarchical treatment of multipoles. However, unlike in the fast multipole method (FMM), the algorithm does not use a hierarchical boxing algorithm. Rather, close-lying objects like auxiliary basis shells and basis set shell pairs are grouped together in spheres that enclose the set of objects completely, which includes a new definition of the shell-pair extent that defines a real-space radius outside of which a given shell pair can be safely assumed to be negligible. We refer to these spheres as “bubbles” and therefore refer to the algorithm as the “Bubblepole” (BUPO) algorithm, with the acronym being RI-BUPO-J. The bubbles are constructed in a way to contain a nearly constant number of objects such that a very even workload arises. The hierarchical bubble structure adapts itself to the molecular topology and geometry. For any target object (shell pair or auxiliary shell), one might envision that the bubbles “carve” out what might be referred to as a “far-field surface”. Using the default settings determined in this work, we demonstrate that the algorithm reaches submicro-Eh and even nano-Eh accuracy in the total Coulomb energy for systems as large as 700 atoms and 7000 basis functions. The largest calculations performed (the crambin protein solvated by 500 explicit water molecules in a triple-ζ basis) featured more than 2000 atoms and more than 33,000 basis functions.

pubs.acs.org

@orca-qc-official.bsky.social · last yr.

The ORCA team is looking for a postdoctoral fellow or Ph.D. student to work on XTB methodology jointly with the group of Prof. Stefan Grimme (University of Bonn).

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FACCTs@faccts.de · last yr.

The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more. doi.org/10.1002/anie... Tutorial on GOAT: www.faccts.de/docs/orca/6.... #ORCAqc #ChemSky

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters

In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

doi.org

FACCTs@faccts.de · last yr.

The quantum chemical prediction of EI-MS spectra is an important challenge. Check out @grimmelab.bsky.social's new preprint on their QCxMS2 program using ORCA's QM portfolio and NEB-TS infrastructure. doi.org/10.26434/che... #ORCAqc #ChemSky #CompChemSky #MassSpectrometry

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulat...

doi.org