ORCA Meets Python─The ORCA Python Interface OPI

Tim Tetenberg

doi:10.1021/acs.jctc.5c02141

2026-03-26

Christoph Riplinger *

DOI：10.1021/acs.jctc.5c02141

原文链接

原文求助

摘要

En 中文

ORCA程序套件是最广泛使用的量子化学软件包之一。它具有广泛的电子结构方法和算法，用于预测分子的化学性质、反应性和光谱学。在本文中，我们介绍了一个功能齐全的ORCA Python接口，称为OPI，以显著提高ORCA方法库的可访问性，并实现量子化学工作流程的自动化。OPI是一个开源Python库，可通过几行Python代码直接提供对ORCA输入、执行和输出的低级访问。在接下来的内容中，我们介绍OPI版本2.0及其关键特性，并概述其总体架构。此外，我们通过多个不同的量子化学工作流程示例展示其应用。这些示例包括针对范围分离杂化泛函的系统依赖性最优调谐程序、用于机器学习目的的训练数据生成、化学教育中的轨道定域化和可视化，以及密度泛函集的计算。最后，我们概述了OPI的当前状态及其未来开发计划。OPI兼容ORCA ≥ 6.1.1和Python ≥ 3.11。该项目、代码及其包含的文档可在https://github.com/faccts/opi获取。OPI也可通过PyPI（https://pypi.org/project/orca-pi）获取。

Keyword:

Chemical calculations

Computational chemistry

Interfaces

Quantum mechanics

Software

期刊

Journal of Chemical Theory and Computation

IF:

5.5

论文数:

1.1W

被引数:

5.4W

机构

faccts gmbh

学者数:

论文数: 5

被引数: 1

引用论文

Using Computational Methods To Teach Chemical Principles

ACS Symposium Series

IF0

2019-01-01

PREAI

The Python Machine Learning Ecosystem

Practical Machine Learning with Python

IF0

2018-01-01

PREAI

Sarkar,Dipanjan; Bali,Raghav; Sharma,Tushar

Array programming with NumPy 使用NumPy进行数组编程

Nature

IF0

2020-09-16

OAAI

Charles R. Harris; K. Jarrod Millman; Stéfan J. van der Walt; Ralf Gommers; Pauli Virtanen; David Cournapeau; Eric Wieser; Julian Taylor; Sebastian Berg; Nathaniel J. Smith; Robert Kern; Matti Picus; Stephan Hoyer; Marten H. van Kerkwijk; Matthew Brett; Allan Haldane; Jaime Fernández del Río; Mark Wiebe; Pearu Peterson; Pierre Gérard-Marchant; Kevin Sheppard; Tyler Reddy; Warren Weckesser; Hameer Abbasi; Christoph Gohlke; Travis E. Oliphant

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science DFT exchange: 分享关于量子化学和材料科学主力的观点

Physical Chemistry Chemical Physics

IF0

2022-01-01

OAAI

Andrew M. Teale; Trygve Helgaker; Andreas Savin; Carlo Adamo; Bálint Aradi; Alexei V. Arbuznikov; Paul W. Ayers; Evert Jan Baerends; Vincenzo Barone; Patrizia Calaminici; Eric Cancès; Emily A. Carter; Pratim Kumar Chattaraj; Henry Chermette; Ilaria Ciofini; T. Daniel Crawford; Frank De Proft; John F. Dobson; Claudia Draxl; Thomas Frauenheim; Emmanuel Fromager; Patricio Fuentealba; Laura Gagliardi; Giulia Galli; Jiali Gao; Paul Geerlings; Nikitas Gidopoulos; Peter M. W. Gill; Paola Gori-Giorgi; Andreas Görling; Tim Gould; Stefan Grimme; Oleg Gritsenko; Hans Jørgen Aagaard Jensen; Erin R. Johnson; Robert O. Jones; Martin Kaupp; Andreas M. Köster; Leeor Kronik; Anna I. Krylov; Simen Kvaal; Andre Laestadius; Mel Levy; Mathieu Lewin; Shubin Liu; Pierre-François Loos; Neepa T. Maitra; Frank Neese; John P. Perdew; Katarzyna Pernal; Pascal Pernot; Piotr Piecuch; Elisa Rebolini; Lucia Reining; Pina Romaniello; Adrienn Ruzsinszky; Dennis R. Salahub; Matthias Scheffler; Peter Schwerdtfeger; Viktor N. Staroverov; Jianwei Sun; Erik Tellgren; David J. Tozer; Samuel B. Trickey; Carsten A. Ullrich; Alberto Vela; Giovanni Vignale; Tomasz A. Wesolowski; Xin Xu; Weitao Yang

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions 基于溶质电子密度和由体介电常数和原子表面张力定义的溶剂连续模型的通用溶剂化模型

The Journal of Physical Chemistry B

IF0

2009-04-14

OAAI

Aleksandr V. Marenich; Christopher J. Cramer; Donald G. Truhlar

3D printing for chemical, pharmaceutical and biological applications 用于化学，制药和生物应用的3D打印

NATURE REVIEWS CHEMISTRY

IF51.7

2018-11-21

240

PREAI

Capel, Andrew J.; Rimington, Rowan P.; Lewis, Mark P.; Christie, Steven D. R.

S-Diagnostic─An a Posteriori Error Assessment for Single-Reference Coupled-Cluster Methods S-Diagnostic─单参考耦合簇方法的后验误差评估

The Journal of Physical Chemistry A

IF0

2023-10-24

OAAI

Fabian M. Faulstich; Håkon E. Kristiansen; Mihaly A. Csirik; Simen Kvaal; Thomas Bondo Pedersen; Andre Laestadius

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules 分子的ANI-1ccx和ANI-1x数据集，耦合簇和密度泛函理论性质

Scientific Data

IF0

2020-05-01

OAAI

Justin S. Smith; Roman Zubatyuk; Benjamin Nebgen; Nicholas Lubbers; Kipton Barros; Adrian E. Roitberg; Olexandr Isayev; Sergei Tretiak

IF0

PREAI

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning 通过迁移学习接近具有通用神经网络潜力的耦合聚类精度

NATURE COMMUNICATIONS

IF15.7

2019-07-01

486

OAAI

Smith, Justin S.; Nebgen, Benjamin T.; Zubatyuk, Roman; Lubbers, Nicholas; Devereux, Christian; Barros, Kipton; Tretiak, Sergei; Isayev, Olexandr; Roitberg, Adrian E.

查看更多内容