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4 open source projects by grimme-lab

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Semiempirical Extended Tight-Binding Program Package

✭ 217

fortran quantum-chemistry

Python API for the extended tight binding program package

✭ 61

python c Meson tight-binding computational-chemistry quantum-chemistry

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

✭ 12

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

✭ 23

fortran computational-chemistry quantum-chemistry excited-states td-dft spin-flip nonlinear-response

1-4 of 4 user projects