theodore

We have hosted the application theodore in order to run this application in our online workstations with Wine or directly.

Quick description about theodore:

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

Audience: Science/Research.

Programming Language: Python.
Categories: