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Grimme lab (grimme-lab)

Grimme lab

grimme-lab

Geek Repo

Quantum chemistry software - Made in Bonn.

Location:University of Bonn

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

Twitter:@GrimmeLab

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Grimme lab's repositories

xtb

Semiempirical Extended Tight-Binding Program Package

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xtb-python

Python API for the extended tight binding program package

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qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

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xtb_docs

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crest

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

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dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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mctc-lib

Modular computation tool chain library

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numsa

Solvent accessible surface area calculation

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CPCM-X

Extended conductor-like polarizable continuum solvation model

Language:FortranLicense:GPL-3.0Stargazers:11Issues:3Issues:2

multicharge

Electronegativity equilibration model for atomic partial charges

Language:FortranLicense:Apache-2.0Stargazers:11Issues:4Issues:7

DRACO

Dynamic Radii Adjustment for COntinuum Solvation

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lnqm

Large scale lanthanoid dataset

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ml4nmr

Machine learning-based correction for computed NMR chemical shifts

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ORCA4wB97X-3c

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

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homebrew-qc

Brew formulas for xtb and related quantum chemistry programs

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mstore

Molecular structure store for testing

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newspecmatch

A small tool for the quantitativ comparison of IR spectra.

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QCxMS

Quantum mechanic mass spectrometry calculation program

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wp12-teaching

Resources for teaching quantum chemistry courses in Bonn

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qvSZP

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

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benchmark-LNCI16

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

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ArchitectorWrapper

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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.

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benchmark-solvMPCONF196

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

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NumgradPy

Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.

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AIMNet2

Using AIMNET2 on local infrastructure

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benchmark-MME55

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censo-feedstock

A conda-smithy repository for censo.

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qcxms-feedstock

A conda-smithy repository for qcxms.

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xtb-feedstock

A conda-smithy repository for xtb.

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