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
Categories
ChemistryLicense
GNU General Public License version 3.0 (GPLv3)Follow TheoDORE
Other Useful Business Software
Gen AI apps are built with MongoDB Atlas
MongoDB Atlas is the developer-friendly database used to build, scale, and run gen AI and LLM-powered apps—without needing a separate vector database. Atlas offers built-in vector search, global availability across 115+ regions, and flexible document modeling. Start building AI apps faster, all in one place.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of TheoDORE!