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
Sorting:
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- MRH's research code☆26Updated this week
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 4 months ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated last week
- A Python package for wave function-based quantum embedding☆39Feb 25, 2026Updated last week
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- An example to implement PBC SCF☆14Jul 10, 2018Updated 7 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆14May 26, 2025Updated 9 months ago
- 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
- Gold-Standard Chemical Database 138 (GSCDB138)☆32Dec 24, 2025Updated 2 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Feb 13, 2026Updated 2 weeks ago
- ☆13Feb 25, 2026Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- Open Source Exascale Quantum Chemistry Software☆30Feb 3, 2026Updated last month
- ☆29Jul 15, 2025Updated 7 months ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago