☆31Apr 16, 2018Updated 8 years ago
Alternatives and similar repositories for PySCF_Tutorial
Users that are interested in PySCF_Tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Ab Initio Energies☆10Aug 3, 2026Updated 2 months ago
- Multi-collinear functional☆12Feb 12, 2026Updated 8 months ago
- python code for Multi-Coordinate Driving (MCD) method☆17Jul 16, 2024Updated 2 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 4 years ago
- ☆11Mar 13, 2021Updated 5 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆37Oct 27, 2025Updated last year
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 4 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.
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Repository for all summer program related programs☆49Jul 24, 2026Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- efficient TDDFT-ris based on MOKIT and PySCF☆21Jan 18, 2026Updated 9 months ago
- Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.☆36Aug 28, 2023Updated 3 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated last year
- Software package to handle the many-fermionic operator☆16Jul 30, 2013Updated 13 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Unfolding the band structure of a supercell obtained with VASP☆26Dec 28, 2022Updated 3 years ago
- A lite tool for monitoring convergence in VASP relaxation☆17Jul 4, 2024Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- Molecular structure optimizer☆134Jul 18, 2026Updated 3 months ago
- Julia bindings to the libxc library for exchange-correlation functionals☆25Sep 14, 2026Updated last month
- 📜 Code for Spin-Orbit Protection of Induced Superconductivity in Majorana Nanowires (10.1103/PhysRevLett.122.187702)☆12Sep 3, 2022Updated 4 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆18Jul 9, 2026Updated 3 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆52Mar 31, 2026Updated 6 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- ☆21Feb 1, 2025Updated last year
- Depiction of Potential Energy Surfaces☆15May 7, 2024Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated 3 months ago