Alternatives and similar repositories for mrchem:

Users that are interested in mrchem are comparing it to the libraries listed below

• wavefunction91 / GauXC
  GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …
  ☆33Updated last week
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated 3 weeks ago
• wavefunction91 / MACIS
  A modern C++ library for high-performance configuration interaction methods
  ☆16Updated last month
• ExaChem / exachem
  Open Source Exascale Computational Chemistry Software
  ☆25Updated 2 months ago
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆16Updated last year
• Yang-Laboratory / losc
  Library for local orbital scaling correction (LOSC).
  ☆16Updated 9 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• wavefunction91 / ExchCXX
  Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
  ☆20Updated last week
• nomad-coe / greenX
  Library for Green’s function based electronic structure theory calculations
  ☆23Updated last week
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆16Updated last week
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆27Updated 2 weeks ago
• pfloos / QuAcK
  QuAcK: a software for emerging quantum electronic structure methods
  ☆24Updated last week
• lanl / LATTE
  Developer repository for the LATTE code
  ☆41Updated this week
• MRChemSoft / mrcpp
  MultiResolution Computation Program Package
  ☆12Updated this week
• ValeevGroup / libintx
  ☆20Updated 4 months ago
• votca / xtp
  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
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• grimme-lab / qc2-teaching
  Resources for teaching quantum chemistry courses in Bonn
  ☆37Updated this week
• MOLFDIR / MOLFDIR
  Program for Molecular Fock Dirac calculations
  ☆12Updated 4 years ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 9 months ago
• RMGDFT / rmgdft
  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
• filippolipparini / ddPCM
  A fast domain decomposition based implementation of the COSMO solvation model
  ☆15Updated 4 years ago
• pwborthwick / harpy
  Hartree-Fock Python
  ☆17Updated 2 years ago
• DoNOF / DoNOFsw
  Donostia Natural Orbital Functional Software
  ☆19Updated 4 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 6 months ago
• pernalk / GAMMCOR
  gammcor code
  ☆10Updated last month
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆31Updated 2 years ago
• filippi-claudia / champ
  The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …
  ☆19Updated 2 weeks ago