π Simple restricted Hartree-Fock code in Python
β37Dec 3, 2018Updated 7 years ago
Alternatives and similar repositories for SCFpy
Users that are interested in SCFpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.β21Jun 12, 2020Updated 6 years ago
- Hartree-Fock C++ codeβ32Dec 27, 2025Updated 8 months ago
- A simple Hartree-Fock implementation in Juliaβ14Nov 3, 2019Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis setβ37Apr 7, 2019Updated 7 years ago
- Simple Hartree-Fock codes in Python, C++, fortranβ15Mar 3, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- β10Mar 31, 2023Updated 3 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integralsβ90Jun 8, 2024Updated 2 years ago
- Python quantum chemistry (experimental and test routines)β12May 21, 2021Updated 5 years ago
- A program implementing the HartreeβFock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gausβ¦β68Sep 9, 2026Updated last week
- Teaching Utility for Classical Atomistic Simulation.β31Updated this week
- many-body perturbation theory without empty statesβ13Jul 6, 2018Updated 8 years ago
- A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragmenβ¦β23Mar 25, 2026Updated 5 months ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.β160May 5, 2026Updated 4 months ago
- Some python workbooks with various topics from Computational Physicsβ67Mar 7, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive β’ AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Fast estimation of ion-pairing for screening electrolytesβ11Aug 23, 2022Updated 4 years ago
- davidson iterative diagonalizerβ12Jun 30, 2021Updated 5 years ago
- Two-Dimensional Finite Difference Hartree-Fock Programβ19Feb 14, 2025Updated last year
- Python code for generating Boresch restraints from MD simulationsβ23Oct 11, 2025Updated 11 months ago
- Hartree Fock solverβ26Apr 1, 2018Updated 8 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.β69May 18, 2021Updated 5 years ago
- An elementary MD simulation program written in pythonβ24Sep 29, 2021Updated 4 years ago
- This is a GPU optimized version of ShengBTE.β20Oct 3, 2024Updated last year
- A minimalistic atomic Density Functional Theory (DFT) codeβ149Apr 15, 2026Updated 5 months ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This repo contains the solutions for the book Python Programming And Numerical Methods: A Guide For Engineers And Scientistsβ13Jul 31, 2021Updated 5 years ago
- Code generator for simint vectorized integralsβ29Mar 16, 2023Updated 3 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(β¦β12Dec 31, 2017Updated 8 years ago
- C++ based DFT program for educational purposesβ62Dec 14, 2024Updated last year
- A Schema for Quantum Chemistryβ106Updated this week
- The home of the SMARTS-RX projectβ40Aug 19, 2026Updated 3 weeks ago
- Personal collection of scripts to handle FHI-aims calculations.β11May 26, 2024Updated 2 years ago
- A collection of IPython notebooks with reproduced numerical results of some interesting papers.β35Nov 7, 2014Updated 11 years ago
- SMARTS: 'regular expressions' for chemical structuresβ24Jun 21, 2018Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- β12Feb 2, 2024Updated 2 years ago
- Plane wave density functional theory using Julia programming languageβ122Aug 3, 2026Updated last month
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.β¦β10Jan 1, 2019Updated 7 years ago
- A free energy command line tool using alchemlybβ17Dec 11, 2022Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulationsβ11Mar 21, 2013Updated 13 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentialsβ15Jun 30, 2020Updated 6 years ago
- A Framework for Database Accelerated Quantum Chemistryβ11Jul 30, 2024Updated 2 years ago