An example to implement PBC SCF
☆14Jul 10, 2018Updated 8 years ago
Alternatives and similar repositories for pbchf
Users that are interested in pbchf are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Multi-collinear functional☆10Feb 12, 2026Updated 5 months ago
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated last month
- 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
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Materials used in a school on QMC methods☆25Aug 1, 2019Updated 7 years ago
- ☆70Jun 15, 2025Updated last year
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 3 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- ☆10Oct 30, 2023Updated 2 years ago
- ☆26Nov 5, 2025Updated 9 months ago
- The LGMRES algorithm (C++ with Python bindings): matches SciPy's implementation to machine precision, but around 30 times faster☆11May 2, 2018Updated 8 years ago
- A Wick theorem kernel written in C++ and interfaced with Python☆53Feb 1, 2025Updated last year
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- ☆10Sep 27, 2024Updated last year
- MRH's research code☆30Updated this week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Python-based plane wave density functional theory code for educational purposes☆34Jul 23, 2026Updated 2 weeks ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Jul 31, 2026Updated last week
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- 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.
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 3 years ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆64Updated this week
- ☆48Oct 5, 2024Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated 3 months ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew …☆22Dec 16, 2022Updated 3 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆29Jan 4, 2026Updated 7 months ago
- 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.
- ☆62Mar 2, 2026Updated 5 months ago
- PySCF with auto-differentiation☆106Updated this week
- general GTO integrals for quantum chemistry☆249Jun 21, 2026Updated last month
- Density matrix embedding theory for periodic systems☆19Dec 3, 2021Updated 4 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 16, 2026Updated 2 months ago
- Combining Psi4 and Numpy for education and development.☆397Jan 8, 2024Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆90Jun 8, 2024Updated 2 years ago