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.

引用

页码：6154 / 6163

页数：10

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