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 week
- Spin-projected Unrestricted Hartree-Fock program☆10Jul 1, 2026Updated 3 weeks ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 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
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 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☆30Updated this week
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- A Python package for wave function-based quantum embedding☆43May 18, 2026Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 2 weeks ago
- 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.
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated last year
- 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☆19Dec 3, 2021Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Updated this week
- Open Source Exascale Quantum Chemistry Software☆34Jun 25, 2026Updated 3 weeks 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.
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 3 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- Quantum Chemistry Course @ BNU2021☆23Sep 22, 2022Updated 3 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆19May 25, 2026Updated 2 months ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 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 11 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆51Updated this week
- Pythonic electronic structure theory.☆23Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 5 months ago
- ☆30Jul 15, 2025Updated last year
- Python bindings for TBLIS☆19Mar 9, 2026Updated 4 months 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 2 months ago