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Semiempirical Extended Tight-Binding Program Package
Fortran 540 137
Forked from dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran 18 4
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Fortran 26 13
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Python 22 10
Forked from qcxms/QCxMS
Quantum mechanic mass spectrometry calculation program
Fortran 4 2
Forked from crest-lab/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Fortran 24 1
Interface declarations for basic linear algebra subprograms
Python API for the extended tight binding program package
Molecular structure store for testing
A small tool for the quantitativ comparison of IR spectra.
A conda-smithy repository for qcxms.
Resources for teaching quantum chemistry courses in Bonn
A conda-smithy repository for xtb.
A conda-smithy repository for censo.