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ttopt Public
Forked from AndreiChertkov/ttoptGradient-free optimization method for multivariable functions based on the low rank tensor train (TT) format and maximal-volume principle.
Python MIT License UpdatedJul 27, 2023 -
crest Public
Forked from crest-lab/crestConformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Fortran GNU Lesser General Public License v3.0 UpdatedJul 26, 2023 -
stda Public
Forked from grimme-lab/std2stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Fortran GNU Lesser General Public License v3.0 UpdatedJan 19, 2023 -
xtb Public
Forked from grimme-lab/xtbSemiempirical Extended Tight-Binding Program Package
Fortran GNU Lesser General Public License v3.0 UpdatedNov 28, 2022 -
lightspeed Public
Forked from robparrish/lightspeedLightspeed: An ultralight C++/Python library for electronic structure theory development
C++ Other UpdatedJun 17, 2022 -
aimsprop Public
Forked from mtzgroup/aimspropA repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, p…
Python MIT License UpdatedApr 5, 2021 -
QuTree Public
Forked from roman-ellerbrock/QuTreeA C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications
C++ Other UpdatedDec 16, 2020 -
xtb4stda Public
Forked from grimme-lab/xtb4stdasTDA-xTB Hamiltonian for ground state
Fortran GNU Lesser General Public License v3.0 UpdatedNov 28, 2019
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