Download
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
Other Useful Business Software
Our Free Plans just got better! | Auth0
You asked, we delivered! Auth0 is excited to expand our Free and Paid plans to include more options so you can focus on building, deploying, and scaling applications without having to worry about your security. Auth0 now, thank yourself later.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of TheoDORE!