cmsi / smash
Massively parallel software for quantum chemistry calculations
☆18Updated 2 years ago
Alternatives and similar repositories for smash:
Users that are interested in smash are comparing it to the libraries listed below
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated last week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- optking: A molecular geometry optimization program☆23Updated last month
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- An example to implement PBC SCF☆13Updated 6 years ago
- Reusable DFT Grids for the Masses☆15Updated last year
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Hartree-Fock Python☆17Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- GMTKN test sets in python☆10Updated 3 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Pythonic electronic structure theory.☆15Updated last week
- SOC integrals generator with atomic mean field approximation☆9Updated 5 months ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆31Updated 6 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- ☆11Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆13Updated this week
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated last year
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆33Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- MPI parallelization for PySCF☆33Updated 4 months ago
- MultiResolution Chemistry☆31Updated last week