wavefunction91 / MACIS
A modern C++ library for high-performance configuration interaction methods
☆16Updated last week
Alternatives and similar repositories for MACIS:
Users that are interested in MACIS are comparing it to the libraries listed below
- Reusable DFT Grids for the Masses☆15Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 6 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆19Updated last month
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- ☆20Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- MultiResolution Chemistry☆31Updated 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
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Dyson equation solvers for electron propagator methods☆10Updated 3 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- ☆13Updated 7 months 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
- optking: A molecular geometry optimization program☆23Updated last month
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- An example to implement PBC SCF☆13Updated 6 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆22Updated 6 months ago
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆24Updated last month
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago
- ☆17Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 8 months ago
- Coupled-cluster package written in Python.☆37Updated 3 weeks ago