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- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
- Efficient And Fully Differentiable Extended Tight-Binding
- Semiempirical Extended Tight-Binding Program Package
- Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
- Python API for the extended tight binding program package
- Modular computation tool chain library
- Electronegativity equilibration model for atomic partial charges
- Geometrical Counter-Poise Correction
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- Resources for teaching quantum chemistry courses in Bonn
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PublicInterface declarations for basic linear algebra subprogramsnewspecmatch
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