Molecular integrals over Gaussian basis functions using sympy.
☆16Oct 2, 2024Updated last year
Alternatives and similar repositories for sympleints
Users that are interested in sympleints are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- ☆30Jul 15, 2025Updated 9 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 5 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 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.
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆10Sep 27, 2024Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Updated this week
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Fast, hackable molecular integrals☆13Jan 20, 2026Updated 3 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Main repository for the CP-PAW code☆12Apr 19, 2026Updated last week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆48Apr 16, 2026Updated 2 weeks ago
- A modern C++ library for high-performance configuration interaction methods☆20Updated this week
- Donostia Natural Orbital Functional Software☆24Apr 13, 2026Updated 2 weeks ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆87Jun 8, 2024Updated last year
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 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.
- Ab initio quantum chemistry in Rust from scratch☆16Apr 21, 2026Updated last week
- ☆14Feb 20, 2025Updated last year
- ☆15Mar 3, 2026Updated last month
- Materials used in a school on QMC methods☆26Aug 1, 2019Updated 6 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆68Apr 24, 2026Updated last week
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- Tensor Algebra for many-body methods☆18Apr 16, 2026Updated 2 weeks ago
- 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
- QuAcK: a software for emerging quantum electronic structure methods☆32Updated this week
- 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.
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated 2 weeks ago
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- optking: A molecular geometry optimization program☆27Apr 17, 2026Updated last week
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago