CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.
☆13Oct 25, 2023Updated 2 years ago
Alternatives and similar repositories for cct3
Users that are interested in cct3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated last month
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 2 months ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years 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.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 8 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- MRH's research code☆33Updated this week
- Donostia Natural Orbital Functional Software☆28May 18, 2026Updated 3 months ago
- A Python package for wave function-based quantum embedding☆49Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆33Jul 10, 2022Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 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.
- Main repository for the CP-PAW code☆12Aug 16, 2026Updated 2 weeks ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- 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
- Density matrix embedding theory for periodic systems☆20Dec 3, 2021Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Updated this week
- Open Source Exascale Quantum Chemistry Software☆34Updated 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.
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 5 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆20Aug 2, 2026Updated last month
- Tools for performing vibrational analysis on molecular systems.☆20Sep 15, 2023Updated 2 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆54Aug 25, 2026Updated last week
- Pythonic electronic structure theory.☆23Aug 25, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆27Jun 2, 2022Updated 4 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆14Aug 24, 2026Updated last week
- ☆30Jul 15, 2025Updated last year
- Python bindings for TBLIS☆19Aug 16, 2026Updated 2 weeks ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- PyMES is a package for developing new methods in quantum chemistry.☆14May 8, 2026Updated 3 months ago