This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
☆42Feb 11, 2026Updated last month
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:
- Gold-Standard Chemical Database 138 (GSCDB138)☆33Updated this week
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Jan 19, 2026Updated 2 months ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated 3 weeks ago
- ☆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☆23Sep 5, 2025Updated 6 months ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated 2 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated this week
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Feb 3, 2026Updated last month
- Mindless molecule generator in a Python package.☆40Jan 22, 2026Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 2 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Quantum Monte Carlo Kernel Library☆39Updated this week
- Python interface for Q-Chem☆24Mar 14, 2026Updated last week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Feb 11, 2026Updated last month
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 3 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- Modular computation tool chain library☆21Mar 4, 2026Updated 2 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆104Nov 4, 2025Updated 4 months ago
- I can't believe it's NonAbelian!☆33Jan 5, 2026Updated 2 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆32Mar 10, 2026Updated last week
- ☆66Jun 15, 2025Updated 9 months ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 weeks ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆24Updated this week
- adcc: Seamlessly connect your program to ADC☆39Mar 13, 2026Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year