Result: CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.

Title:
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.
Authors:
Scheurer M; Interdisciplinary Center for Scientific Computing , Heidelberg University , D-69120 Heidelberg , Germany.; Department of Physics, Chemistry and Pharmacy , University of Southern Denmark , DK-5230 Odense M , Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy , University of Southern Denmark , DK-5230 Odense M , Denmark., Kjellgren ER; Department of Physics, Chemistry and Pharmacy , University of Southern Denmark , DK-5230 Odense M , Denmark., Haugaard Olsen JM; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry , UiT the Arctic University of Norway , N-9037 Tromsø , Norway., Dreuw A; Interdisciplinary Center for Scientific Computing , Heidelberg University , D-69120 Heidelberg , Germany., Kongsted J; Department of Physics, Chemistry and Pharmacy , University of Southern Denmark , DK-5230 Odense M , Denmark.
Source:
Journal of chemical theory and computation [J Chem Theory Comput] 2019 Nov 12; Vol. 15 (11), pp. 6154-6163. Date of Electronic Publication: 2019 Oct 17.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: PubMed not MEDLINE; MEDLINE
Imprint Name(s):
Original Publication: Washington, D.C. : American Chemical Society, c2005-
Entry Date(s):
Date Created: 20191004 Date Completed: 20191113 Latest Revision: 20191113
Update Code:
20250114
DOI:
10.1021/acs.jctc.9b00758
PMID:
31580670
Database:
MEDLINE

Further Information

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.