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
  ☆34Updated 2 weeks 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…
  ☆67Updated 2 weeks ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆40Updated 6 years ago
• skmin-lab / unixmd
  ☆23Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 9 months ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆100Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 11 months ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆141Updated 2 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆24Updated last week
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆53Updated this week
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆20Updated 5 years ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆56Updated 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…
  ☆55Updated this week
• nmardirossian / PySCF_Tutorial
  ☆30Updated 7 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆77Updated 4 months ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆100Updated 10 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆47Updated last year
• fevangelista / Quantum-Chemistry-Foundations
  ☆12Updated 10 months ago
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆39Updated 4 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆115Updated last month
• evangelistalab / forte
  ☆60Updated 6 months ago
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆12Updated 5 years ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 5 months ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆44Updated last month
• smparker / mudslide
  Python implementation of Tully's Fewest Switches Surface Hopping
  ☆19Updated 7 months ago
• erikkjellgren / SlowQuant
  ☆48Updated this week
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago