This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
☆54Jun 5, 2026Updated 3 weeks ago
Alternatives and similar repositories for orca-external-tools
Users that are interested in orca-external-tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆38Mar 19, 2026Updated 3 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Jun 22, 2026Updated last week
- Dyson equation solvers for Green's function methods☆12May 11, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆19Jul 25, 2022Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆24Sep 5, 2025Updated 9 months ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated 2 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆21Jun 24, 2026Updated last week
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17May 28, 2026Updated last month
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated last year
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Feb 3, 2026Updated 4 months ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 5 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Quantum Monte Carlo Kernel Library☆40Jun 5, 2026Updated 3 weeks ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated 3 months ago
- Python interface for Q-Chem☆24May 27, 2026Updated last month
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Apr 4, 2026Updated 2 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆89Jun 8, 2024Updated 2 years ago
- 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.
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Modular computation tool chain library☆23Jun 15, 2026Updated 2 weeks ago
- Extended conductor-like polarizable continuum solvation model☆26Mar 13, 2025Updated last year
- I can't believe it's NonAbelian!☆33Jun 19, 2026Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆115Nov 4, 2025Updated 7 months ago
- ☆70Jun 15, 2025Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆36May 11, 2026Updated last month
- Tools for the creation of reaction energy diagrams☆84May 29, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 3 months ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 2 months ago
- adcc: Seamlessly connect your program to ADC☆41Updated this week
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated 2 months ago
- Python input file generators for Avogadro 2☆16Apr 1, 2026Updated 3 months ago
- Set of tools for trexio files☆20Updated this week