Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
☆69Aug 12, 2025Updated last year
Alternatives and similar repositories for Py_xDH
Users that are interested in Py_xDH are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years 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
- ☆15Nov 13, 2022Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated last month
- 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.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- PySCF with auto-differentiation☆113Updated this week
- ☆30Jul 15, 2025Updated last year
- Python library for real space quantum Monte Carlo☆101Updated this week
- Multi-collinear functional☆10Feb 12, 2026Updated 6 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years 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.
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 7 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 7 months ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Python bindings for TBLIS☆19Aug 16, 2026Updated 2 weeks ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆206Jun 26, 2026Updated 2 months ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆20Aug 2, 2026Updated 3 weeks ago
- Python module for quantum chemistry☆1,660Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆79Aug 24, 2026Updated last week
- MRH's research code☆33Updated this week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Updated this week
- ☆19Jul 25, 2022Updated 4 years ago
- A Python package for wave function-based quantum embedding☆49Updated this week
- Ab Initio Energies☆10Aug 3, 2026Updated 3 weeks ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Open source stochastic quantum chemistry☆81Dec 17, 2025Updated 8 months ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated last month
- 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.
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- A plugin to use Nvidia GPU in PySCF package☆343Updated this week
- Many-body dispersion library☆66Aug 23, 2026Updated last week
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 3 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- XMU Chenglab Wiki☆110Jun 3, 2026Updated 2 months ago