aoleynichenko / EXP-TLinks
The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space multireference coupled cluster method (FS-RCC). EXP-T is written from scratch in the C99 programming language and is currently focused on Unix-like systems.
☆20Updated 8 months ago
Alternatives and similar repositories for EXP-T
Users that are interested in EXP-T are comparing it to the libraries listed below
Sorting:
- A very simple quantum chemistry program☆10Updated 7 years ago
- Dyson equation solvers for Green's function methods☆11Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Parallel Computational Chemistry Application☆18Updated 8 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- A modern C++ library for high-performance configuration interaction methods☆19Updated last week
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- gammcor code☆11Updated 4 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated last week
- GMTKN test sets in python☆11Updated 4 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 2 weeks ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Updated 6 years ago
- Donostia Natural Orbital Functional Software☆22Updated 3 weeks ago
- Set of tools for trexio files☆19Updated 3 months ago
- ☆13Updated 3 weeks ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- A Python package for wave function-based quantum embedding☆39Updated 3 weeks ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Updated 3 weeks ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Reusable DFT Grids for the Masses☆19Updated this week
- Correlation consistent Gaussian basis sets for solids☆25Updated 8 months ago
- Program for Molecular Fock Dirac calculations☆12Updated 5 years ago
- Massively parallel software for quantum chemistry calculations☆18Updated 3 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated 7 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆34Updated 3 months ago
- Hartree-Fock Python☆20Updated 3 years ago