TY - JOUR
T1 - CPPE
T2 - An Open-Source C++ and Python Library for Polarizable Embedding
AU - Scheurer, Maximilian
AU - Reinholdt, Peter
AU - Kjellgren, Erik Rosendahl
AU - Haugaard Olsen, Jógvan Magnus
AU - Dreuw, Andreas
AU - Kongsted, Jacob
PY - 2019/11/12
Y1 - 2019/11/12
N2 - We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, and PySCF. Furthermore, we show CPPE in action using all three program packages for a computational spectroscopy application. With CPPE, host program interfaces only require minor programming effort, paving the way for new combined methodologies and broader availability of the PE model.
AB - We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been interfaced to three packages, Q-Chem, Psi4, and PySCF. Furthermore, we show CPPE in action using all three program packages for a computational spectroscopy application. With CPPE, host program interfaces only require minor programming effort, paving the way for new combined methodologies and broader availability of the PE model.
U2 - 10.1021/acs.jctc.9b00758
DO - 10.1021/acs.jctc.9b00758
M3 - Journal article
C2 - 31580670
AN - SCOPUS:85073870975
VL - 15
SP - 6154
EP - 6163
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 11
ER -