Alternatives and similar repositories for PROFESS:

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

• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆13Updated 5 years ago
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆17Updated 7 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆48Updated 7 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated last week
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated 2 weeks ago
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆39Updated last week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆26Updated last month
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆19Updated 3 weeks ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 8 months ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 3 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆48Updated 3 weeks ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated last month
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 6 years ago
• pwborthwick / harpy
  Hartree-Fock Python
  ☆17Updated 2 years ago
• ml-electron-project / NNfunctional
  ☆38Updated 5 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated last week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 11 months ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 10 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 2 years ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆28Updated last year
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 9 months ago
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated 3 weeks ago