Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
☆57Feb 4, 2026Updated 2 months ago
Alternatives and similar repositories for ModelHamiltonian
Users that are interested in ModelHamiltonian are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An Extended Periodic Table of Neutral and Charged Atomic Species☆42Oct 16, 2025Updated 6 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆83Mar 16, 2026Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆26Jan 5, 2026Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- Introduction to Quantum Mechanics for Chemists☆61Apr 6, 2026Updated 3 weeks 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.
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆91Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Apr 20, 2026Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆162Feb 7, 2026Updated 2 months ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- ☆14Feb 20, 2025Updated last year
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆37Apr 14, 2026Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Updated this week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Quantum Package : a programming environment for wave function methods☆79Apr 22, 2026Updated last week
- 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.
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 11 months ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 10 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆54May 23, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Apr 13, 2026Updated 2 weeks ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆61Apr 7, 2026Updated 3 weeks ago
- A Python package for wave function-based quantum embedding☆40Apr 7, 2026Updated 3 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 6 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Computational Chemistry☆19Dec 9, 2019Updated 6 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14Apr 13, 2026Updated 2 weeks ago
- ☆15Mar 3, 2026Updated last month
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 3 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Wick theorem kernel written in C++ and interfaced with Python☆51Feb 1, 2025Updated last year
- ☆46Oct 5, 2024Updated last year
- A minimalistic atomic Density Functional Theory (DFT) code☆147Apr 15, 2026Updated 2 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Davidson eigensolver implemented in Fortran☆17Feb 12, 2020Updated 6 years ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Updated this week
- C++ Programming Tutorial in Chemistry☆564Dec 30, 2022Updated 3 years ago