I can't believe it's NonAbelian!
☆33Jan 5, 2026Updated 2 months ago
Alternatives and similar repositories for MolSym
Users that are interested in MolSym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Aug 21, 2024Updated last year
- ☆11Mar 13, 2021Updated 5 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Mar 16, 2026Updated last week
- ☆13Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 4 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- ☆17Mar 16, 2026Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- public version of our general contraction code project☆11Jan 26, 2026Updated last month
- adcc: Seamlessly connect your program to ADC☆39Mar 13, 2026Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- ☆55Sep 12, 2024Updated last year
- Coupled-cluster package written in Python.☆48Nov 17, 2025Updated 4 months ago
- ☆13Feb 20, 2025Updated last year
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆70Updated this week
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 12 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆18May 31, 2025Updated 9 months ago
- Many-body dispersion library☆60Oct 31, 2025Updated 4 months ago
- Cookiecutter for setting up python projects with pixi that just work☆36Feb 25, 2026Updated 3 weeks ago
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Oct 8, 2025Updated 5 months ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Aug 5, 2025Updated 7 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Mar 12, 2026Updated last week
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated last month
- Fermi quantum chemistry program☆164Jun 26, 2025Updated 8 months ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 2 months ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆23Mar 12, 2026Updated last week
- Python interface for Q-Chem☆24Mar 14, 2026Updated last week
- A Wick theorem kernel written in C++ and interfaced with Python☆49Feb 1, 2025Updated last year
- fastsolv python package, website, and paper code☆40Aug 27, 2025Updated 6 months ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated 3 weeks ago