This is the Linux app named TheoDORE whose latest release can be downloaded as TheoDORE_2.4.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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SCREENSHOTS:
TheoDORE
DESCRIPTION:
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
This is an application that can also be fetched from https://sourceforge.net/projects/theodore-qc/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.