Alternatives and similar repositories for erkale:

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

• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated last month
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆48Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 10 months ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• TREX-CoE / trexio
  TREX I/O library
  ☆50Updated 3 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆25Updated 4 years ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆39Updated last week
• evangelistalab / forte
  ☆58Updated 2 weeks ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆48Updated 7 months ago
• dftlibs / xcfun
  XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
  ☆60Updated 2 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• jturney / ambit
  C++ library for the implementation of tensor product calculations through a clean, concise user interface.
  ☆23Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆96Updated 2 months ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆74Updated 2 weeks ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated 2 weeks ago
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 3 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 10 months ago
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated last week
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated last year
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆16Updated last year
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• qcscine / qcmaquis
  Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
  ☆37Updated last month
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆28Updated last year
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆16Updated last month