☆39Sep 26, 2025Updated 10 months ago
Alternatives and similar repositories for autocas
Users that are interested in autocas are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- ☆35Jan 8, 2025Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 3 years ago
- AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)☆24Nov 29, 2024Updated last year
- Open Source Exascale Quantum Chemistry Software☆34Jun 25, 2026Updated last month
- 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.
- SeQuant: Symbolic Algebra of Tensors over Operators and Scalars☆35Updated this week
- Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.☆49Apr 23, 2026Updated 3 months ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆80May 23, 2025Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- TD-DMRG and VHCI package☆11Jul 24, 2025Updated last year
- Pythonic electronic structure theory.☆23Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 3 months ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆14Oct 29, 2025Updated 8 months ago
- MRH's research code☆30Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Jul 20, 2026Updated last week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆57Feb 24, 2022Updated 4 years ago
- ☆12Oct 9, 2025Updated 9 months ago
- Mathematica modules for electronic structure calculations☆36Aug 30, 2023Updated 2 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.
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 4 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated last month
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 3 weeks ago
- A high-performance toolkit for quantum and classical chemistry calculations.☆64Updated this week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆23Jul 2, 2026Updated 3 weeks ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- ☆19Jul 25, 2022Updated 4 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Modular computation tool chain library☆23Jul 21, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Sep 24, 2024Updated last year
- sTDA-xTB Hamiltonian for ground state☆24May 19, 2022Updated 4 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆17Jan 16, 2021Updated 5 years ago
- ☆70Jun 15, 2025Updated last year