Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
☆68Aug 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.☆17Aug 16, 2020Updated 6 years ago
- 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 4 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 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 3 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.
- PySCF with auto-differentiation☆117Updated this week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated 3 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 9 months ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Principal Interacting Orbital analysis for python 3☆10Oct 29, 2023Updated 3 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆81Oct 18, 2026Updated 2 weeks ago
- Python library for real space quantum Monte Carlo☆101Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Automatic MR based on PySCF☆18Oct 16, 2026Updated 2 weeks ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 10 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Multi-collinear functional☆12Feb 12, 2026Updated 8 months ago
- ☆15Nov 13, 2022Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 4 years ago
- Python module for quantum chemistry☆1,712Updated this week
- 《现代量子化学》汉化版☆199Sep 8, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Kohn-Sham Python-based inversion Evaluation Software☆16Dec 22, 2021Updated 4 years ago
- ☆30Oct 22, 2026Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- Python in the physical chemistry lab☆14Oct 20, 2026Updated last week
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- A plugin to use Nvidia GPU in PySCF package☆367Updated this week
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆23Updated this week
- OpenFermion plugin to interface with the electronic structure package PySCF.☆119Oct 22, 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.
- The Ghent Quantum Chemistry Package for electronic structure calculations☆37Dec 12, 2025Updated 10 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆209Oct 7, 2026Updated 3 weeks ago
- Python bindings for TBLIS☆19Sep 14, 2026Updated last month
- TD-DMRG and VHCI package☆12Jul 24, 2025Updated last year
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆44Oct 23, 2026Updated last week
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- Ab Initio Energies☆10Aug 3, 2026Updated 2 months ago