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.
☆18Updated 4 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:
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated 3 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Dyson equation solvers for Green's function methods☆10Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Parallel Computational Chemistry Application☆18Updated 8 years ago
- A modern C++ library for high-performance configuration interaction methods☆18Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- Set of tools for trexio files☆19Updated 2 months ago
- Donostia Natural Orbital Functional Software☆20Updated last month
- Program for Molecular Fock Dirac calculations☆12Updated 5 years ago
- gammcor code☆11Updated 3 weeks ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- ☆13Updated 3 months ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated last month
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated last month
- Correlation consistent Gaussian basis sets for solids☆23Updated 4 months ago
- A Python package for wave function-based quantum embedding☆35Updated last week
- ☆19Updated 3 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 10 months ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Updated 6 years ago
- Reusable DFT Grids for the Masses☆16Updated last month
- SPMS table of pseudopotentials☆19Updated 2 years ago
- An open source program for the description of metastable electronic states in molecules.☆22Updated 5 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Updated 3 months ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆27Updated 7 months ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆11Updated 6 years ago