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.
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| Website | http://theodore-qc.sourceforge.net |
| Tags | Chemistry |
| License | GNU General Public License version 3.0 (GPLv3) |
| Platform | Linux Mac Windows |
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