TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
☆42Oct 26, 2026Updated this week
Alternatives and similar repositories for theodore
Users that are interested in theodore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 7 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆79May 23, 2025Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated 5 months ago
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- ☆38Jan 31, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆27Jan 4, 2026Updated 9 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- adcc: Seamlessly connect your program to ADC☆42Oct 20, 2026Updated last week
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- gammcor code☆12Oct 22, 2026Updated last week
- Julia package to do symbolic spin adapted second quantization.☆14Aug 26, 2025Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆16Jul 20, 2026Updated 3 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- An open source program for the description of metastable electronic states in molecules.☆25Oct 20, 2026Updated last week
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆24Updated this week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆27Oct 22, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 8 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆58Oct 22, 2026Updated last week
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 5 months ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- Main repository for the CP-PAW code☆14Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆80Oct 22, 2026Updated last week
- Gauge-including magnetically induced currents.☆34Dec 7, 2023Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Geometry optimization code that includes the TRIC coordinate system☆229Jul 19, 2026Updated 3 months ago
- Vibrations - a Python Code for Anharmonic Theoretical Vibrational Spectroscopy☆11Sep 28, 2026Updated last month
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- ☆18Aug 18, 2026Updated 2 months ago