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Projects in Awesome Lists tagged with excited-states

A curated list of projects in awesome lists tagged with excited-states .

https://github.com/eljost/pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

excited-states intrinsic-reaction-coordinate optimization quantum-chemistry transition-states

Last synced: 20 Nov 2024

https://github.com/grimme-lab/stda

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

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

Last synced: 03 Dec 2024

https://github.com/grimme-lab/xtb4stda

sTDA-xTB Hamiltonian for ground state

computational-chemistry excited-states tight-binding

Last synced: 03 Dec 2024