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A generally applicable atomic-charge dependent London dispersion correction.
Standalone code for the computation of London dispersion interactions in density functional theory approximations (DFT-D4) and generally for atomistic modeling methods. Simple command line input only requires 3D molecular structure and gives within second of CPU time (obviously depending on the system size) an estimate for the London dispersion interaction. Can be combined with quantum mechanical or classical interaction energy models.
Company
Grimme Theoretical Chemistry (University of Bonn lab)
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Release year
2000
Listed since
26.02.2021
