FLOSIC / PublicRelease_2020
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
☆17Updated 4 months ago
Alternatives and similar repositories for PublicRelease_2020:
Users that are interested in PublicRelease_2020 are comparing it to the libraries listed below
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- Pythonic electronic structure theory.☆14Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated this week
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 3 months ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- GMTKN test sets in python☆10Updated 3 years ago
- ☆12Updated last month
- A very simple quantum chemistry program☆9Updated 6 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- Effective mass calculation with DFT☆16Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆16Updated 2 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 3 weeks ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Dyson equation solvers for electron propagator methods☆10Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A poor man's density functional theory program☆13Updated 4 months ago
- ☆14Updated 2 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year
- Donostia Natural Orbital Functional Software☆18Updated 3 months ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated last year
- Library for Green’s function based electronic structure theory calculations☆23Updated this week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆11Updated 2 weeks ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago