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xtb
Semiempirical Extended Tight-Binding Program Packagextb-python
Python API for the extended tight binding program packagecrest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Packagedxtb
Efficient And Fully Differentiable Extended Tight-Bindingxtb_docs
qc2-teaching
Resources for teaching quantum chemistry courses in Bonnstda
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)nlopt-f
Fortran bindings for the NLopt libraryCENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensemblesxtb4stda
sTDA-xTB Hamiltonian for ground statemctc-lib
Modular computation tool chain libraryCPCM-X
Extended conductor-like polarizable continuum solvation modelMindlessGen
Mindless molecule generator in a Python package.numsa
Solvent accessible surface area calculationorca.vim
Syntax highlighting for Orca input files in vimmulticharge
Electronegativity equilibration model for atomic partial chargesgcp
Geometrical Counter-Poise Correctionblas-interface
Interface declarations for basic linear algebra subprogramsDRACO
Dynamic Radii Adjustment for COntinuum Solvationrmsd-tool
Tool to calculate the root mean square deviation between molecular structuresenso
energetic sorting of conformer rotamer ensemblesxtbiff
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculationsml4nmr
Machine learning-based correction for computed NMR chemical shiftscefine
commandline definewB97X-3c
Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.PubGrep
Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.CRENSO
Scripts to automate CREST and CENSO for calculating various propertiesavogadro-container
Container version of avogadro1 for distros not supporting avogadro1 anymorelnqm
Large scale lanthanoid datasetmstore
Molecular structure store for testinghomebrew-qc
Brew formulas for xtb and related quantum chemistry programswp12-teaching
Resources for teaching quantum chemistry courses in Bonnnewspecmatch
A small tool for the quantitativ comparison of IR spectra.gbsa-parameters
Parameter files for the GBSA implicit solvation modelconfrank
ConfRank - Enhancing conformer ranking using pairwise trainingqvSZP
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.benchmark-HS13L
A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elementsbenchmark-LNCI16
A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefullybch616-teaching
This project contains the resources used for teaching the Bachelor of Science course "Computational Chemistry" (Elective Module BCh 6.1.6) at the university of Bonn.benchmark-solvMPCONF196
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248ArchitectorWrapper
NumgradPy
Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.mol-entropy
A collection of input geometries used in https://doi.org/10.26434/chemrxiv.13626083.v1lapack-interface
Interface declarations for linear algebra packageLove Open Source and this site? Check out how you can help us