CPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)^1,2 calculations. It provides an easy-to-use API to implement PE for ground-state self-consistent field calculations and post-SCF methods. A convenient Python interface is also available.

CPPE enables PE calculations in the following programs:

• PySCF
• Psi4
• Q-Chem
• VeloxChem

Examples for the open-source Python-driven programs can be found here.

CPPE needs to be built from sources, e.g., using CMake by running

git clone https://github.com/maxscheurer/cppe
cd cppe; mkdir build; cd build
cmake ..
make -j4

Alternatively, CPPE can be installed using the setup.py script with

git clone https://github.com/maxscheurer/cppe
cd cppe
python setup.py install

If the Python interface should be built, specify the CMake option -DENABLE_PYTHON_INTERFACE=ON. If pybind11 is not installed, CMake will automatically download pybind11 and install it locally. Installing through setup.py will always build the Python interface.

• C++ 14 compiler
• Python >= 3.6 (interpreter and development packages)

The tests can be run with

python setup.py build_ext -i; python setup.py test

for the setup.py build, or

source setup_environment.sh; py.test

for the CMake build.

The journal article describing CPPE can be found here.

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted; Journal of Chemical Theory and Computation 2019 15 (11), 6154-6163, DOI: 10.1021/acs.jctc.9b00758

¹ Olsen, J. M., Aidas, K., & Kongsted, J. (2010). Excited States in Solution through Polarizable Embedding. J. Chem. Theory Comput., 6 (12), 3721–3734. https://doi.org/10.1021/ct1003803

² Olsen, J. M. H., & Kongsted, J. (2011). Molecular Properties through Polarizable Embedding. Advances in Quantum Chemistry (Vol. 61). https://doi.org/10.1016/B978-0-12-386013-2.00003-6