CPPE

• Verfasst von: Scheurer, Maximilian [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: CPPE
• Titelzusatz: an open-source C++ and Python library for Polarizable Embedding
• Verf.angabe: Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted
• E-Jahr: 2019
• Jahr: October 3, 2019
• Umfang: 10 S.
• Fussnoten: Gesehen am 29.01.2020
• Titel Quelle: Enthalten in: Journal of chemical theory and computation
• Ort Quelle: Washington, DC, 2004
• Jahr Quelle: 2019
• Band/Heft Quelle: 15(2019), 11, Seite 6154-6163
• ISSN Quelle: 1549-9626
• DOI: doi:10.1021/acs.jctc.9b00758
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1688783679

Abstract

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.