quantum-chemistry-packages

There are 6 repositories under quantum-chemistry-packages topic.

  • theochem/iodata

    Python library for reading, writing, and converting computational chemistry file formats and generating input files.

    Language:Python1311012046

  • theochem/grid

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    Language:Python4385317

  • pfloos/QuAcK

    QuAcK: a software for emerging quantum electronic structure methods

    Language:Fortran24718
  • QuGlassyIsing

    arnavdas88/QuGlassyIsing

    Repository for `Glassy dynamics using Quantum Computers` Team in Qiskit Hackathon Europe

    Language:Jupyter Notebook7402

  • efposadac/openLOWDIN

    Electronic Structure Package with the NEO/APMO implementation

    Language:Fortran74681

  • jeffrichardchemistry/spyn

    A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.

    Language:Python5300