Alternatives and similar repositories for dftcxx

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

• 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…
  ☆62Updated 11 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆31Updated 3 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆37Updated 6 years ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆91Updated last month
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆30Updated 3 months ago
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated this week
• 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 2 weeks ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 3 months ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆96Updated 4 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 weeks ago
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆95Updated 2 weeks ago
• hema-ted / pycdft
  ☆30Updated 5 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
• 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 last month
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆44Updated this week
• skmin-lab / unixmd
  ☆23Updated 2 weeks ago
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆82Updated 2 years ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆21Updated 7 months ago
• janberges / elphmod
  Python modules for electron–phonon models
  ☆33Updated 2 weeks ago
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago
• ifilot / hfcxx
  Hartree-Fock C++ code
  ☆32Updated 11 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆111Updated this week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated last month
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆35Updated last month
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 9 months ago
• evangelistalab / forte
  ☆58Updated 2 weeks ago