• PyCDFT

  • Referenced in 1 article [sw33370]
  • PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT ... computing the electronic coupling between diabatic states for a set of organic molecules. We show...
  • NWChem

  • Referenced in 38 articles [sw06127]
  • NWChem computes the properties of molecular and periodic...
  • SciPy

  • Referenced in 524 articles [sw06293]
  • SciPy (pronounced ”Sigh Pie”) is open-source software...
  • Python

  • Referenced in 1486 articles [sw14460]
  • Python is a widely used high-level, general...
  • CP2K

  • Referenced in 8 articles [sw15391]
  • CP2K is a quantum chemistry and solid state...
  • pyFFTW

  • Referenced in 6 articles [sw15538]
  • pyFFTW: a pythonic wrapper around FFTW. pyFFTW is...
  • Qbox

  • Referenced in 8 articles [sw18318]
  • Architecture of Qbox: A scalable first-principles molecular...
  • PySCF

  • Referenced in 7 articles [sw18750]
  • The Python-based Simulations of Chemistry Framework (PySCF...
  • pymatgen

  • Referenced in 11 articles [sw21647]
  • Python Materials Genomics (pymatgen): A robust, open-source...
  • ASE

  • Referenced in 9 articles [sw30602]
  • The atomic simulation environment - a Python library for...
  • Atomate

  • Referenced in 2 articles [sw32763]
  • Atomate: A high-level interface to generate, execute...