Molecular integrals over Gaussian basis functions using sympy.
☆16Oct 2, 2024Updated 2 years ago
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
- Monte Carlo Configuration Interaction program☆12Mar 22, 2014Updated 12 years ago
- A tutorial for beginners to write quantum chemistry programs with cpp.☆10Jan 13, 2024Updated 2 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- ☆30Oct 17, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Oct 1, 2026Updated 3 weeks ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- Quantum chemical simulation in Julia☆10Aug 15, 2020Updated 6 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- ☆10Sep 27, 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.
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Ab initio quantum chemistry in Rust from scratch☆17Oct 22, 2026Updated last week
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆24Updated this week
- A class to calculate different types of natural orbitals based on the output of electronic structure code.☆16Feb 25, 2018Updated 8 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆31Sep 11, 2026Updated last month
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Fast, hackable molecular integrals☆14Jan 20, 2026Updated 9 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- A modern C++ library for high-performance configuration interaction methods☆23Apr 27, 2026Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆80Oct 22, 2026Updated last week
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- Modular computation tool chain library☆23Oct 20, 2026Updated last week
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 7 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- Mathematica modules for electronic structure calculations☆36Aug 30, 2023Updated 3 years ago