CPPE: An Open-Source C plus plus and Python']Python Library for Polarizable Embedding

被引：21
|
作者：
Scheurer, Maximilian [1 ,2 ]
Reinholdt, Peter [2 ]
Kjellgren, Erik Rosendahl [2 ]
Olsen, Jogvan Magnus Haugaard [3 ]
Dreuw, Andreas [1 ]
Kongsted, Jacob [2 ]
机构：
[1] Heidelberg Univ, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany
[2] Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark
[3] UiT Arctic Univ Norway, Dept Chem, Hylleraas Ctr Quantum Mol Sci, N-9037 Tromso, Norway
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2019年 / 15卷 / 11期
基金：
欧盟地平线“2020”;
关键词：
RESPONSE THEORY; EXCITED-STATES; NILE RED; MODEL; SIMULATIONS; POTENTIALS; SYSTEMS;
D O I：
10.1021/acs.jctc.9b00758
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页码：6154 / 6163
页数：10
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