Alternatives and similar repositories for GauXC:

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

• ValeevGroup / libintx
  ☆20Updated 3 months ago
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆15Updated last year
• wavefunction91 / MACIS
  A modern C++ library for high-performance configuration interaction methods
  ☆16Updated last week
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆31Updated last month
• ExaChem / exachem
  Open Source Exascale Computational Chemistry Software
  ☆25Updated last month
• wavefunction91 / ExchCXX
  Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
  ☆19Updated last month
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 9 months ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 6 months ago
• ebylaska / PWDFT
  Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
  ☆15Updated last week
• pfloos / QuAcK
  QuAcK: a software for emerging quantum electronic structure methods
  ☆24Updated 3 weeks ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 3 months ago
• mstsuite / lsms
  LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.
  ☆28Updated last week
• filippi-claudia / champ
  The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …
  ☆19Updated last week
• TREX-CoE / trexio
  TREX I/O library
  ☆49Updated 2 months ago
• dgasmith / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated 10 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
• sunqm / pbchf
  An example to implement PBC SCF
  ☆13Updated 6 years ago
• QMC-Cornell / CHAMP
  Cornell-Holland Ab-initio Materials Package
  ☆15Updated 7 months ago
• Yang-Laboratory / losc
  Library for local orbital scaling correction (LOSC).
  ☆16Updated 8 months ago
• Einsums / Einsums
  Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
  ☆53Updated this week
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 9 months ago
• sunqm / qcint
  An optimized libcint branch for X86 architecture
  ☆28Updated 2 months ago
• jturney / ambit
  C++ library for the implementation of tensor product calculations through a clean, concise user interface.
  ☆22Updated last year
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆27Updated last year
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆10Updated 3 years ago
• cc4s / cc4s
  Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
  ☆20Updated 8 months ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆37Updated 3 weeks ago