piecuch-group / cct3
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.
☆13Updated last year
Alternatives and similar repositories for cct3:
Users that are interested in cct3 are comparing it to the libraries listed below
- GMTKN test sets in python☆10Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 3 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆18Updated last week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated this week
- Library for local orbital scaling correction (LOSC).☆16Updated 7 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated 2 months ago
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated last week
- Hartree-Fock Python☆17Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 weeks ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- optking: A molecular geometry optimization program☆23Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- ☆10Updated last month
- An example to implement PBC SCF☆13Updated 6 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year
- Coupled-cluster package written in Python.☆37Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 6 months ago
- Learning Machine Learning☆15Updated last year
- MOHA: MOlecular HAmiltonian☆14Updated last year
- Pythonic electronic structure theory.☆14Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week