MultiResolution Chemistry
☆43May 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for mrchem
Users that are interested in mrchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MultiResolution Computation Program Package☆14May 12, 2026Updated 2 weeks ago
- Donostia Natural Orbital Functional Software☆25May 18, 2026Updated last week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 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.
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆24Aug 12, 2025Updated 9 months ago
- Spin-projected Unrestricted Hartree-Fock program☆10Apr 4, 2026Updated last month
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated last month
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- ☆15Mar 3, 2026Updated 2 months ago
- Many-body dispersion library☆61Oct 31, 2025Updated 6 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- 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.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 10 months ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated last month
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 3 months ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated 4 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 6 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46May 19, 2026Updated last week
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- ☆19Jul 25, 2022Updated 3 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Jul 19, 2020Updated 5 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 11 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- adcc: Seamlessly connect your program to ADC☆40May 13, 2026Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- ERKALE -- HF/DFT from Hel☆54May 13, 2026Updated last week
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆83Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago