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

Transition density analysis

Project Activity

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Categories

Chemistry

License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Intended Audience

Science/Research

Programming Language

Python

Related Categories

Python Chemistry Software

Registered

2014-10-29
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