General Relativistic Atomic Structure Package
☆84Sep 21, 2025Updated 5 months ago
Alternatives and similar repositories for grasp
Users that are interested in grasp are comparing it to the libraries listed below
Sorting:
- FAC - Flexible Atomic Code by Ming Feng Gu☆91Dec 5, 2025Updated 2 months ago
- cFAC - a forked version of FAC☆25Updated this week
- Jena Atomic Calculator☆126Dec 29, 2025Updated 2 months ago
- ☆40Feb 16, 2026Updated last week
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- ☆12Feb 18, 2026Updated last week
- Collisional-radiative python solver☆34Nov 4, 2025Updated 3 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Determine plasma flux functions for various plasma parameters and plasma configurations.☆13Mar 9, 2022Updated 3 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Many-Body Perturbation solvers for Green project☆13Feb 22, 2026Updated last week
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- The core of the SEAMM environment and graphical interface.☆14Oct 22, 2025Updated 4 months ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated last month
- Generate isosurface from density data☆14May 11, 2025Updated 9 months ago
- General Astrophysical Simulation System☆13Feb 21, 2022Updated 4 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- Progress toward fusion energy breakeven and gain as measured against the Lawson criterion, figures and data☆18Dec 16, 2025Updated 2 months ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆18Apr 27, 2024Updated last year
- Transport solver for coupling with turbulence☆16Jul 26, 2023Updated 2 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 5 months ago
- An MPO-based DMRG code for Quantum Chemistry☆13Jul 11, 2018Updated 7 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 3 years ago
- Mathematica modules for electronic structure calculations☆37Aug 30, 2023Updated 2 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
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- ☆36Oct 8, 2019Updated 6 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Quantum Monte Carlo Kernel Library☆39Feb 19, 2026Updated last week
- The nuclear reaction model code☆52Feb 19, 2026Updated last week
- A unified platform for theoretical and computational chemists☆18Feb 7, 2026Updated 3 weeks ago