wavefunction91 / IntegratorXX
Reusable DFT Grids for the Masses
☆15Updated last year
Alternatives and similar repositories for IntegratorXX:
Users that are interested in IntegratorXX are comparing it to the libraries listed below
- A modern C++ library for high-performance configuration interaction methods☆16Updated last week
- 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
- ☆20Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated last month
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆46Updated 9 months ago
- Coupled-cluster package written in Python.☆37Updated 3 weeks ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- GMTKN test sets in python☆10Updated 3 years ago
- An example to implement PBC SCF☆13Updated 6 years ago
- TREX I/O library☆49Updated 2 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- MultiResolution Chemistry☆31Updated last month
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 6 months ago
- adcc: Seamlessly connect your program to ADC☆34Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- Dyson equation solvers for electron propagator methods☆10Updated 3 months ago
- ☆13Updated 7 months ago
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆24Updated last month