Python code to run projection-based embedding calculations using SPADE orbitals and concentric local orbitals.

SPADE (J. Chem. Theory Comput. 2019, 15, 1053.) provides a powerful way to partition occupied orbital spaces for projecion-based embedding.

Concentric local orbitals (ChemRxiv) provides great computational efficiency by truncating the virtual space in line with the embedded wave function.

Fork my Psi4 repository and compile according to the provided instructions in the Psi4 manual (Compiling and Installing from Source). The modules and the example input file assume Psi4 is used as a Python module, which can be accomplished by following Using Psi4 as a Python Module. I have been using Python3.6, but I would expect there is nothing that prevents it to work with Python2 apart from some potential minor syntactic changes. SciPy/NumPy is also required.