A fast domain decomposition based implementation of the COSMO solvation model
☆16Jun 15, 2020Updated 5 years ago
Alternatives and similar repositories for ddPCM
Users that are interested in ddPCM are comparing it to the libraries listed below
Sorting:
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- gammcor code☆11Sep 25, 2025Updated 5 months ago
- ☆15Feb 16, 2026Updated 2 weeks ago
- Dyson equation solvers for Green's function methods☆12Updated this week
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆42Feb 11, 2026Updated 2 weeks ago
- A kd-tree implementation in Fortran by Matthew B. Kennel☆11Jun 29, 2025Updated 8 months ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Mar 6, 2024Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 4 years ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Feb 24, 2026Updated last week
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- ☆13Updated this week
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Solvent accessible surface area calculation☆20Mar 12, 2025Updated 11 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- ☆19Jul 25, 2022Updated 3 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- PyTorch Autodiff DFT-D3 Implementation.☆24Feb 23, 2026Updated last week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 weeks ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆18Oct 5, 2019Updated 6 years ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 3 weeks ago
- A Python package for wave function-based quantum embedding☆39Feb 17, 2026Updated 2 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 10 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 3 weeks ago
- Pythonic electronic structure theory.☆23Feb 24, 2026Updated last week
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated 8 months ago