Notes on Electronic Structure Theory (CHEM532)
☆25Feb 14, 2025Updated last year
Alternatives and similar repositories for CHEM532-ElectronicStructure-Notes
Users that are interested in CHEM532-ElectronicStructure-Notes are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Feb 20, 2025Updated last year
- Course material for an undergraduate quantum chemistry lab class☆55Aug 28, 2024Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆15Mar 3, 2026Updated 2 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- Main repository for the CP-PAW code☆12Apr 29, 2026Updated last week
- 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.
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Mar 27, 2026Updated last month
- Electronegativity equilibration model for atomic partial charges☆24Mar 9, 2026Updated last month
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last month
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Quantum Chemistry☆23Feb 19, 2022Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆102Feb 16, 2025Updated last year
- 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.
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆58Apr 24, 2026Updated last week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 5 years ago
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 months ago
- ☆14Apr 26, 2026Updated last week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- Python Based Auxiliary-Field Quantum Monte Carlo☆26Dec 11, 2023Updated 2 years ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆88Jun 8, 2024Updated last year
- Hybrid CS for ultrafast global optimization in materials science and other diverse fields. And, Hybrid CS SCRAPs is a Multinary Solid-S…☆12Sep 29, 2023Updated 2 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.
- A Wick theorem kernel written in C++ and interfaced with Python☆51Feb 1, 2025Updated last year
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 4 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆51Mar 27, 2026Updated last month
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago