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

Project Samples

Project Activity

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

Follow TheoDORE

TheoDORE Web Site

Other Useful Business Software

MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.

Start Free

Rate This Project

User Reviews

Be the first to post a review of TheoDORE!

Additional Project Details

Intended Audience

Science/Research

Programming Language

Python

Related Categories

Python Chemistry Software

Registered

2014-10-29

Similar Business Software

BIOVIA TURBOMOLE

BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now...

See Software
SDS Manager

SDS Manager is a leading provider of Safety Data Sheet (SDS) management systems, offering one of the largest SDS databases with over 14 million documents available in 25 languages. With SDS Manager, employees can easily access Safety Data Sheets directly from their mobile devices by scanning...

See Software
DWSIM

DWSIM is a free and open source CAPE-OPEN compliant chemical process simulator that operates across multiple platforms, including Windows, Linux, macOS, Android, and iOS. It features an intuitive graphical user interface and offers capabilities previously exclusive to commercial simulators....

See Software
QBench

The modern, flexible, easy-to-use LIMS. QBench enables our customers to get a LIMS up and running faster. Automate your entire lab with our developer-friendly API, Inventory Management, Customer Portal, Billing, and Quality Management System modules. QBench is a cloud-based Laboratory...

See Software
HSI Donesafe

HSI Donesafe is a no-code, cloud-based EHS software that simplifies safety, compliance, and risk management, transforming complex processes into user-friendly workflows. Trusted by industries worldwide, Donesafe allows organizations to track, manage, and report on essential EHS functions from...

See Software
BIOVIA COSMO-RS

BIOVIA COSMO-RS is a comprehensive toolbox for modeling and predicting fluid phase properties, enabling chemical engineers, chemists, formulation engineers, and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus...

See Software