FACCTs provides fast & accurate simulation tools for chemical and pharmaceutical R&D.
Our core product is the quantum-chemical software ORCA, with more than 2500 citations per year, more than 50000 registered users and more than 40 industry partners. ORCA provides cutting-edge physics-based methods in the fields of density functional theory and correlated wave-function based methods.
WEASEL is our smart workflow driver. It fully automates quantum chemical workflows, and is used by experts and non specialists alike. WEASEL’s feature development is driven by the needs of our industry users, and often in close collaboration with them.
BEE is our large-scale data manager, allowing you to run and organize hundreds of thousands of quantum chemical workflows.
Our tools can be used for structure elucidation and design, reaction modeling and optimization, as well as to create AI/machine-learning models.
Our advisors include top-cited experts in quantum chemistry and a nobel prize winner.
We are your partner for top-notch physics-based modeling and design - offering extensive technical and scientific support and consulting. Come to us if you are interested in our software solutions or collaboration projects.
Our tools offer:
- Automatic calculation of ensemble-averaged NMR, Raman, IR, UV/Vis, ECD, and VCD spectraaids in the interpretation of experimental results.
- Various descriptors of chemical reactivity – partial charges, Fukui functions, etc. – are easy to obtain for large sets of structures using WEASEL and BEE.
- WEASEL provides robust and efficient algorithms for conformer searches and global optimization of molecules, atomic and molecular clusters, as well as transition states.
- ORCA‘s NEB-TS method can automatically find the reaction path starting only from reactants and products.
- Gold-standard DLPNO-CCSD(T) energy calculations ensure parameter-free accurate reaction barriers, equilibrium constants, enantiomeric ratios etc.
- Implicit solvent models and multiscale (QM/MM, ONIOM) capabilities account for the environment but keep the focus on what is important.