pyscf-forge is a staging ground for code that may be suitable for pyscf-core
☆58Oct 27, 2026Updated this week
Alternatives and similar repositories for pyscf-forge
Users that are interested in pyscf-forge are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆81Oct 18, 2026Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆16Jul 20, 2026Updated 3 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆27Updated this week
- MRH's research code☆35Updated this week
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 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.
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Multi-collinear functional☆12Feb 12, 2026Updated 8 months ago
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆30Jul 30, 2026Updated 3 months ago
- Coupled-cluster package written in Python.☆53May 28, 2026Updated 5 months ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆33Sep 17, 2026Updated last month
- Automatic MR based on PySCF☆18Oct 16, 2026Updated 2 weeks ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆37Oct 27, 2025Updated last year
- **ARCHIVED — development moved to github.com/fevangelista/wickd**☆55Aug 28, 2026Updated 2 months 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.
- Enhanced implementation of Second Quantization Algebra☆12Jun 5, 2026Updated 4 months ago
- Open Orbital Optimizer☆38Aug 26, 2026Updated 2 months ago
- ☆30Oct 22, 2026Updated last week
- ☆19Updated this week
- PySCF with auto-differentiation☆117Updated this week
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated 2 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated last year
- Spin-adapted TD-DFT for open-shell systems☆15Oct 20, 2026Updated last week
- ☆12Apr 16, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- PySCF website and documentation☆43Oct 13, 2026Updated 2 weeks ago
- ☆39Sep 26, 2025Updated last year
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆42Updated this week
- optking: A molecular geometry optimization program☆27Oct 13, 2026Updated 2 weeks ago
- A plugin to use Nvidia GPU in PySCF package☆367Updated this week
- ☆73Jun 15, 2025Updated last year
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Oct 15, 2026Updated 2 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆35Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- adcc: Seamlessly connect your program to ADC☆42Oct 20, 2026Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Updated this week
- 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
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 years ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 9 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆63Nov 30, 2022Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 4 years ago