Hartree-Fock Python
☆20Jan 14, 2023Updated 3 years ago
Alternatives and similar repositories for harpy
Users that are interested in harpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Spin-projected Unrestricted Hartree-Fock program☆10Apr 4, 2026Updated last month
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- do the Fourier transform using the method of Padé approximants☆23Nov 4, 2024Updated last year
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 4 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆88Jun 8, 2024Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆21Updated this week
- Pythonic electronic structure theory.☆23Apr 15, 2026Updated 3 weeks ago
- An open source program for the description of metastable electronic states in molecules.☆24Apr 27, 2026Updated last week
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 7 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.
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 7 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- 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
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Mar 6, 2026Updated 2 months ago
- Benchmark data for density-functional theory method development.☆19Nov 26, 2025Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Nuclear many-body course for 2018☆19Aug 5, 2022Updated 3 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28May 13, 2025Updated 11 months ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated last month
- Gauge-including magnetically induced currents.☆33Dec 7, 2023Updated 2 years ago
- 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
- QuAcK: a software for emerging quantum electronic structure methods☆32Apr 29, 2026Updated last week
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆22Jan 10, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- MRH's research code☆27Apr 27, 2026Updated last week
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated last month
- Python quantum chemistry (experimental and test routines)☆13May 21, 2021Updated 4 years ago
- Codes for learning how to numerically simulate quantum and classical mechanics☆17Apr 2, 2025Updated last year
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 9 months ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 months ago
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago