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:
Chemistry

Page navigation:

©2024. Winfy. All Rights Reserved.

By OD Group OU – Registry code: 1609791 -VAT number: EE102345621.