🎉 Simple restricted Hartree-Fock code in Python
☆37Dec 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.☆22Jun 12, 2020Updated 5 years ago
- Hartree-Fock C++ code☆34Dec 27, 2025Updated 4 months ago
- A simple Hartree-Fock implementation in Julia☆14Nov 3, 2019Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Apr 7, 2019Updated 7 years ago
- ☆10Mar 31, 2023Updated 3 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.
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆87Jun 8, 2024Updated last year
- Two-Dimensional Finite Difference Hartree-Fock Program☆17Feb 14, 2025Updated last year
- Python quantum chemistry (experimental and test routines)☆13May 21, 2021Updated 4 years ago
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆159Apr 9, 2026Updated 2 weeks ago
- Teaching Utility for Classical Atomistic Simulation.☆31Aug 8, 2024Updated last year
- Some python workbooks with various topics from Computational Physics☆64Mar 7, 2023Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 6 months 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.
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Hartree Fock solver☆26Apr 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.☆69May 18, 2021Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆22Jun 21, 2018Updated 7 years ago
- Generate Simple Pharmacophore Models with RDKit☆44Mar 10, 2026Updated last month
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- This repository contains a reaction condition selector.☆15Mar 19, 2025Updated last year
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 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(…☆12Dec 31, 2017Updated 8 years 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.
- C++ based DFT program for educational purposes☆63Dec 14, 2024Updated last year
- A minimalistic atomic Density Functional Theory (DFT) code☆147Apr 15, 2026Updated 2 weeks ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- ☆16Feb 17, 2025Updated last year
- This repo contains the solutions for the book Python Programming And Numerical Methods: A Guide For Engineers And Scientists☆11Jul 31, 2021Updated 4 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- A collection of IPython notebooks with reproduced numerical results of some interesting papers.☆35Nov 7, 2014Updated 11 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- Plane wave density functional theory using Julia programming language☆122Mar 30, 2026Updated last month
- 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.
- A flexible and performant framework for training machine learning potentials.☆36Updated this week
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated last year
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- volume calculation and segmentation☆38May 20, 2024Updated last year
- ☆51Dec 17, 2017Updated 8 years ago