The DePrince Research Group


                           





Code



  • Psi4:


  • Most of our codes are developed as plugins to the Psi4 electronic structure package. Prof. DePrince contributed the frozen natural orbital and density-fitted coupled cluster codes to the public beta version of Psi4, which is available for download from github.


  • Large-scale v2RDM-driven CASSCF methods:


  • You can find the JCTC paper describing the implementation here.

    This plugin to Psi4 is available for download on github. If you don't feel like installing Psi4 or the plugin yourself, you can obtain the conda binary for mac or linux:



  • GPU-accelerated density-fitted coupled-cluster theory:

  • This plugin to Psi4 is available for download on github. You can find the Mol. Phys. paper describing the implementation here.


  • DePrince group github repository:

  • Members of the DePrince group can access our github repository here.