Alternatives and similar repositories for dftcxx:

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

• ifilot / hfcxx
  Hartree-Fock C++ code
  ☆30Updated 6 months ago
• aromanro / HartreeFock
  A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…
  ☆55Updated 6 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 5 years ago
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆34Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆81Updated 8 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated 3 weeks 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
• aromanro / DFTAtom
  Density Functional Theory in real space, for atoms, LDA and LSDA
  ☆28Updated 11 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆60Updated 2 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 weeks ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• dalcorso / thermo_pw
  Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
  ☆53Updated this week
• CCQC / summer-program
  Repository for all summer program related programs
  ☆44Updated last year
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 2 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 8 months ago
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated this week
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆93Updated 2 weeks ago
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆75Updated 2 years ago
• skmin-lab / unixmd
  ☆20Updated this week
• qcscine / qcmaquis
  Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
  ☆35Updated this week
• MatthewRHermes / mrh
  MRH's research code
  ☆21Updated this week
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆41Updated 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…
  ☆71Updated 3 weeks ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆59Updated 5 months ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 2 months ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆56Updated last year
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆37Updated last month
• smparker / mudslide
  Python implementation of Tully's Fewest Switches Surface Hopping
  ☆18Updated 4 months ago