Pythonic electronic structure theory.
☆23Feb 24, 2026Updated last week
Alternatives and similar repositories for eminus
Users that are interested in eminus are comparing it to the libraries listed below
Sorting:
- Dyson equation solvers for Green's function methods☆12Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- ☆15Feb 16, 2026Updated 2 weeks ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Draft for my book about implementing density functional theory☆20Apr 2, 2025Updated 11 months ago
- A Python package for wave function-based quantum embedding☆39Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated 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 poor man's density functional theory program☆14Feb 1, 2026Updated last month
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- ☆13Feb 25, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- ☆19Jul 25, 2022Updated 3 years ago
- The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space mul…☆20Jun 10, 2025Updated 8 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆23Jan 5, 2026Updated last month
- Gauge-including magnetically induced currents.☆32Dec 7, 2023Updated 2 years ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 weeks ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 3 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago