Solutions for Modern Quantum Chemistry, Szabo & Ostlund
☆102Feb 16, 2025Updated last year
Alternatives and similar repositories for S-O-MQC-HW
Users that are interested in S-O-MQC-HW are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 《现代量子化学》汉化版☆181Updated this week
- Quantum Chemistry course resources available on github and other platforms☆54Jan 31, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆89Jun 8, 2024Updated 2 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- 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.
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- ☆13Jul 25, 2025Updated 10 months ago
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Feb 3, 2026Updated 4 months ago
- ☆46Oct 5, 2024Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- C++ Programming Tutorial in Chemistry☆568Dec 30, 2022Updated 3 years ago
- Combining Psi4 and Numpy for education and development.☆396Jan 8, 2024Updated 2 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆71Updated this 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.
- Python module for quantum chemistry☆1,587Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆62May 24, 2026Updated 2 weeks ago
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated 10 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 7 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Nov 26, 2017Updated 8 years ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 4 months ago
- An optimized libcint branch for X86 architecture☆31Nov 17, 2025Updated 6 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated 3 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆22May 29, 2026Updated last week
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆53Updated this week
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆36Mar 19, 2026Updated 2 months ago
- MRH's research code☆27Jun 1, 2026Updated last week
- 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.
- ☆10Sep 27, 2024Updated last year
- general GTO integrals for quantum chemistry☆245Nov 16, 2025Updated 6 months ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- A plugin to use Nvidia GPU in PySCF package☆308May 30, 2026Updated last week
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆209Apr 30, 2026Updated last month
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- PySCF with auto-differentiation☆101Updated this week