MRChemSoft / mrchem
MultiResolution Chemistry
☆31Updated last month
Alternatives and similar repositories for mrchem:
Users that are interested in mrchem are comparing it to the libraries listed below
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 5 months ago
- Code generator for simint vectorized integrals☆28Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- Reusable DFT Grids for the Masses☆15Updated last year
- A modern C++ library for high-performance configuration interaction methods☆16Updated this week
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- Resources for teaching quantum chemistry courses in Bonn☆36Updated 8 months ago
- MultiResolution Computation Program Package☆12Updated this week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆19Updated last month
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 2 weeks ago
- Parallel Computational Chemistry Application☆18Updated 7 years ago
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 4 years ago
- Library for Green’s function based electronic structure theory calculations☆23Updated this week
- This is a mirror. Please check our main website on gitlab.☆27Updated last month
- ☆19Updated 2 weeks ago
- Developer repository for the LATTE code☆40Updated last month
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆31Updated last year
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆59Updated 2 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆28Updated last year
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- Open source stochastic quantum chemistry☆74Updated last month
- Hartree-Fock Python☆17Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago