Python quantum chemistry (experimental and test routines)
☆13May 21, 2021Updated 5 years ago
Alternatives and similar repositories for pyqchem
Users that are interested in pyqchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- 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.…☆10Jan 1, 2019Updated 7 years ago
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 10 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆25Apr 17, 2026Updated last month
- 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.
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- This repository contains python code developed by undergrad students of the Physics faculty of the University of Barcelona which can be u…☆13Nov 6, 2025Updated 6 months ago
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆33Updated this week
- ☆12Jun 28, 2019Updated 6 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Apr 7, 2019Updated 7 years 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.
- Modelling simple atoms and 87Rb in cavity-QED.☆13Sep 19, 2022Updated 3 years ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆27May 4, 2026Updated 3 weeks ago
- many-body perturbation theory without empty states☆12Jul 6, 2018Updated 7 years ago
- Codes for learning how to numerically simulate quantum and classical mechanics☆17Apr 2, 2025Updated last year
- A simple Density Matrix Renormalization Group program☆15Dec 29, 2025Updated 5 months ago
- Pythonic electronic structure theory.☆23Updated this week
- Quantum Chemistry☆23Feb 19, 2022Updated 4 years ago
- Jupyter notebooks for a tutorial/computational part of mini-series on "Foundations of Theoretical and Computational Open Quantum Systems"…☆17Feb 26, 2021Updated 5 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.
- public version of our general contraction code project☆11Jan 26, 2026Updated 4 months ago
- Repository for all summer program related programs☆48May 6, 2026Updated 3 weeks ago
- A mathematica package for derivation of functional equations starting from a master equation☆21Nov 15, 2024Updated last year
- Open Quantum System Theory for Molecular Systems☆26Updated this week
- ☆24Mar 12, 2026Updated 2 months ago
- A tool to model the bath relaxation dynamics of open quantum systems by Lindblad and Hierarchical Equations of Motion (HEOM) approaches.☆24Nov 6, 2022Updated 3 years ago
- optking: A molecular geometry optimization program☆27Apr 17, 2026Updated last month
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated 11 months ago
- Hands-on workshop showing good software development practices to create a Python package.☆44Mar 18, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is obsolete. Use this:☆21Aug 6, 2016Updated 9 years ago
- Global analysis platform for fluorescence data☆12May 4, 2026Updated 3 weeks ago
- Multipurpose ab initio MD program.☆12May 21, 2026Updated last week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- See Quantum - Self-explanatory library for Quantum Optics and Quantum Mechanics☆22May 26, 2020Updated 6 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago