eriksen-lab / decodenseLinks
decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations
☆11Updated this week
Alternatives and similar repositories for decodense
Users that are interested in decodense 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
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- Hartree-Fock Python☆20Updated 3 years ago
- Multi-collinear functional☆10Updated 10 months ago
- OpenRSP: open-ended response theory.☆16Updated 5 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated last week
- SeQuant: second quantization toolkit☆16Updated 3 years ago
- Natural-orbital Functional based on PySCF☆10Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Donostia Natural Orbital Functional Software☆22Updated this week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14Updated 7 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Updated 5 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆30Updated last month
- ☆13Updated this week
- A very simple quantum chemistry program☆10Updated 7 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago
- A modular electronic structure theory code☆21Updated 7 years ago