A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Wavefunction analysis

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.

Density matrices

Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model.

Flexible implementation

TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, Molcas, Orca, Gaussian, Firefly, Terachem) and can be used for a wide range of excited state methods (CASSCF, MR-CI, ADC, CC, TDDFT). It is written in a modular fashion to allow for an easy extension of these capabilities.

theodore output by felix plasser