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The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations.
Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model.
TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities.
Code development moved to github:
https://github.com/felixplasser/theodore-qc
Features
- Wavefunction analysis of quantum chemical excited state calculations
- Extended plotting capabilities
Project Samples
Categories
ChemistryLicense
GNU General Public License version 3.0 (GPLv3)Follow TheoDORE
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