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:

Multi-configurational pair-density functional theory:

Check out our JCTC paper describing the theory behind v2RDM-CASSCF-PDFT and the benefits of using it here

The MCPDFT plugin to Psi4 is available for download on github.

OpenRDM:

Want to adopt MCPDFT to accurately and efficiently describe the electronic structure of strongly correlated systems? Try our OpenRDM library, which is now available on github.

To learn more about how to install and use this library, please refer to its documentation page.

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.