☆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☆10Nov 22, 2025Updated 5 months ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 months ago
- ☆22Jan 25, 2023Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 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.
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 3 months ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- An intuitive open-source framework specific to radical pair spin dynamics.☆17Apr 15, 2026Updated 2 weeks ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Distributed system for scaling quantum chemistry computations☆19Oct 15, 2025Updated 6 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 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.
- ☆11Mar 13, 2021Updated 5 years ago
- ☆24May 19, 2022Updated 3 years ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆28Updated this week
- ☆12Feb 28, 2020Updated 6 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 6 months ago
- QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry☆49Mar 31, 2026Updated 3 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Apr 20, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Repository for all summer program related programs☆48Aug 11, 2025Updated 8 months ago
- ☆60Mar 2, 2026Updated last month
- Band alignment plotting tool☆26Mar 28, 2025Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆24Apr 21, 2026Updated last week
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆61Apr 7, 2026Updated 3 weeks ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 9 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- 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.
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- fast functionalisation of molecules☆40Nov 8, 2021Updated 4 years ago
- ☆11Aug 27, 2024Updated last year
- A framework to treat strongly correlated materials using beyond-DFT methods☆25Dec 1, 2020Updated 5 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- ☆30Jul 15, 2025Updated 9 months ago