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

被引：24

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

共 50 条

[21] MEALPY: An open-source library for latest meta-heuristic algorithms in Python']Python
Thieu, Nguyen Van
Mirjalili, Seyedali
JOURNAL OF SYSTEMS ARCHITECTURE, 2023, 139
[22] PyDicer: An open-source python']python library for conversion and analysis of radiotherapy DICOM data
Chlap, Phillip
Al Mouiee, Daniel
Finnegan, Robert N.
Cui, Janet
Chin, Vicky
Deshpande, Shrikant
Holloway, Lois
SOFTWAREX, 2025, 29
[23] Explauto: an open-source Python']Python library to study autonomous exploration in developmental robotics
Moulin-Frier, Clement
Rouanet, Pierre
Oudeyer, Pierre-Yves
FOUTH JOINT IEEE INTERNATIONAL CONFERENCES ON DEVELOPMENT AND LEARNING AND EPIGENETIC ROBOTICS (IEEE ICDL-EPIROB 2014), 2014, : 171 - 172
[24] Frouros: An open-source Python']Python library for drift detection in machine learning systems
Sisniega, Jaime Cespedes
Garcia, alvaro Lopez
SOFTWAREX, 2024, 26
[25] Integrating operant behavior and fiber photometry with the open-source python']python library Pyfiber
Conlisk, Dana
Ceau, Matias
Fiancette, Jean-Francois
Winke, Nanci
Darmagnac, Elise
Herry, Cyril
Deroche-Gamonet, Veronique
SCIENTIFIC REPORTS, 2023, 13 (01)
[26] PyAMARES, an Open-Source Python']Python Library for Fitting Magnetic Resonance Spectroscopy Data
Xu, Jia
Vaeggemose, Michael
Schulte, Rolf F.
Yang, Baolian
Lee, Chu-Yu
Laustsen, Christoffer
Magnotta, Vincent A.
DIAGNOSTICS, 2024, 14 (23)
[27] Sherpa: An Open-source Python']Python Fitting Package
Siemiginowska, Aneta
Burke, Douglas
Gunther, Hans Moritz
Lee, Nicholas P.
McLaughlin, Warren
Principe, David A.
Cheer, Harlan
Fruscione, Antonella
Laurino, Omar
McDowell, Jonathan
Terrell, Marie
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES, 2024, 274 (02):
[28] LIBRJMCMC: AN OPEN-SOURCE GENERIC C plus plus LIBRARY FOR STOCHASTIC OPTIMIZATION
Bredif, Mathieu
Tournaire, Olivier
XXII ISPRS CONGRESS, TECHNICAL COMMISSION III, 2012, 39-B3 : 259 - 264
[29] SynBiopython']python: an open-source software library for Synthetic Biology
Yeoh, Jing Wui
Swainston, Neil
Vegh, Peter
Zulkower, Valentin
Carbonell, Pablo
Holowko, Maciej B.
Peddinti, Gopal
Poh, Chueh Loo
SYNTHETIC BIOLOGY, 2021, 6 (01)
[30] pyEGAF: An open-source Python']Python library for the Evaluated Gamma-ray Activation File
Hurst, A. M.
Firestone, R. B.
Chimanski, E. V.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 2023, 1057

← 1 2 3 4 5 →