ssnam92 / KSPiesLinks
Kohn-Sham Python-based inversion Evaluation Software
☆14Updated 3 years ago
Alternatives and similar repositories for KSPies
Users that are interested in KSPies are comparing it to the libraries listed below
Sorting:
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Open Orbital Optimizer☆28Updated 2 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 2 months ago
- Benchmark data for density-functional theory method development.☆15Updated 2 months ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 11 months ago
- Donostia Natural Orbital Functional Software☆20Updated last month
- Pythonic electronic structure theory.☆21Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆18Updated 2 months ago
- plane wave basis set density functional thoery code☆19Updated 4 months ago
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Hartree-Fock Python☆19Updated 2 years ago
- MultiResolution Chemistry☆36Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 5 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 weeks ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 8 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated last month
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year