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

Fully Managed MySQL, PostgreSQL, and SQL Server

Automatic backups, patching, replication, and failover. Focus on your app, not your database.

Cloud SQL handles your database ops end to end, so you can focus on your app.

Try 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

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
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
Infor M3

Efficiently executing the complex processes of enterprise manufacturers and distributors. Infor M3 is a cloud-based, manufacturing and distribution ERP system that leverages the latest technologies to provide an exceptional user experience and powerful analytics in a multicompany, multicountry,...

See 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
LabWare LIMS

14,000 laboratories. 125 countries. 98% customer satisfaction! Improve your lab's productivity, throughput, efficiency, data integrity, and compliance with LabWare's suite of laboratory automation solutions. LabWare offers flexible deployment options. Laboratories who are eager to deploy...

See Software