Grimme lab

grimme-lab

Quantum chemistry software - Made in Bonn.

University of Bonn

https://www.chemie.uni-bonn.de/grimme/de

Grimme lab's repositories

xtb

Semiempirical Extended Tight-Binding Program Package

Language:FortranLGPL-3.0561 34 467

xtb-python

Python API for the extended tight binding program package

Language:PythonLGPL-3.097 5 63

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

Language:FortranCC-BY-SA-4.035 4 16

xtb_docs

Language:PythonCC-BY-SA-4.035 9 29

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

Language:FortranLGPL-3.024 20

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Language:FortranLGPL-3.019 20

mctc-lib

Modular computation tool chain library

Language:FortranApache-2.015 5 11

numsa

Solvent accessible surface area calculation

Language:FortranLGPL-3.013 5 1

blas-interface

Interface declarations for basic linear algebra subprograms

Language:FortranApache-2.011 3 1

CPCM-X

Extended conductor-like polarizable continuum solvation model

Language:FortranLGPL-3.011 3 3

DRACO

Dynamic Radii Adjustment for COntinuum Solvation

Language:FortranGPL-3.011 30

multicharge

Electronegativity equilibration model for atomic partial charges

Language:FortranApache-2.011 4 7

lnqm

Large scale lanthanoid dataset

Language:PythonNOASSERTION7 2 1

ml4nmr

Machine learning-based correction for computed NMR chemical shifts

Language:PythonGPL-3.07 30

ORCA4wB97X-3c

Fortran script for setting up a ωB97X-3c calculation with ORCA.

Language:Fortran7 6 2

dxtb

Efficient And Fully Differentiable Extended Tight-Binding

Language:PythonApache-2.0600

homebrew-qc

Brew formulas for xtb and related quantum chemistry programs

Language:RubyBSD-2-Clause5 3 2

mstore

Molecular structure store for testing

Language:FortranApache-2.05 4 2

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.

Language:PythonMIT5 20

newspecmatch

A small tool for the quantitativ comparison of IR spectra.

Language:FortranGPL-3.0400

qvSZP

Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

Language:FortranGPL-3.03 30

bch616-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.

Language:BatchfileCC-BY-SA-4.02 20

benchmark-LNCI16

A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully

ArchitectorWrapper

Language:PythonBSD-3-Clause100

benchmark-solvMPCONF196

Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

Language:Shell1 20

AIMNet2

Using AIMNET2 on local infrastructure

Language:PythonMIT010

benchmark-MME55

Language:Shell030

censo-feedstock

A conda-smithy repository for censo.

BSD-3-Clause010

qcxms-feedstock

A conda-smithy repository for qcxms.

Language:ShellBSD-3-Clause010

xtb-feedstock

A conda-smithy repository for xtb.

Language:ShellBSD-3-Clause020