Alternatives and similar repositories for xcfun

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

• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆45Updated 3 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆56Updated last year
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆35Updated 2 years ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆53Updated 3 months ago
• TREX-CoE / trexio
  TREX I/O library
  ☆61Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆83Updated last year
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆24Updated last month
• evangelistalab / forte
  ☆59Updated 3 months ago
• susilehtola / erkale
  ERKALE -- HF/DFT from Hel
  ☆51Updated this week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆37Updated last week
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆34Updated 3 weeks ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• xsligroup / chronusq_public
  The public repository of the Chronus Quantum (ChronusQ) Software Package
  ☆18Updated last month
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆46Updated 2 months ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 8 months ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated last month
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated last month
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 8 months ago
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆88Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆55Updated last week
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 3 years ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆31Updated 2 years ago
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆16Updated last month
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆31Updated 6 months ago
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆45Updated 2 years ago
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 11 months ago
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated 2 months ago