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ORCA Meets Python─The ORCA Python Interface OPI
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DOI：10.1021/acs.jctc.5c02141.png)
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Abstract
En 中文
The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemical properties, reactivity, and spectroscopy. In this paper, we present a fully featured ORCA Python Interface termed OPI to drastically increase the accessibility of ORCA’s method portfolio and enable efficient automation of quantum chemical workflows. OPI is an open-source Python library that provides straightforward low-level access to ORCA’s input, execution, and output with a few lines of Python code. In the following, we introduce OPI version 2.0 and its key features, also outlining its general architecture. In addition, we demonstrate its application through several diverse examples of quantum chemical workflows. These examples include a system-dependent optimal-tuning procedure for range-separated hybrid functionals, generation of training data for machine learning purposes, orbital localization and visualization for chemical education, and calculations with density functional ensembles. Finally, we outline the current status of OPI and future plans for its development. OPI is compatible with ORCA ≥ 6.1.1 and Python ≥ 3.11. The project, its code, and its including documentation are available at https://github.com/faccts/opi. OPI is also available through PyPI (https://pypi.org/project/orca-pi).
Keywords:
Chemical calculations
Computational chemistry
Interfaces
Quantum mechanics
Software
Journal
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5.5
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1.1W
Citations:
5.4W
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