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cbannwarth's Projects

aimsprop icon aimsprop

A 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, photoelectron, UV-Vis, etc) in a semi-uniform manner.

crest icon crest

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

lightspeed icon lightspeed

Lightspeed: An ultralight C++/Python library for electronic structure theory development

qutree icon qutree

A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications

stda icon stda

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

ttopt icon ttopt

Gradient-free optimization method for multivariable functions based on the low rank tensor train (TT) format and maximal-volume principle.

xtb icon xtb

Semiempirical Extended Tight-Binding Program Package

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