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Title: QChASM : Quantum chemistry automation and structure manipulation
Abstract As the tools of computational quantum chemistry have continued to mature, larger and more complex molecular systems have become amenable to computational study. However, studies of these complex systems often require the execution of enormous numbers of computations, which can be a tedious and error‐prone process if done manually. We have developed a suite of free, open‐source tools to facilitate the automation of quantum chemistry workflows. These tools are collected under the organization QChASM (Quantum Chemistry Automation and Structure Manipulation) and include functionality for building and manipulating complex molecular structures and performing routine tasks (AaronTools), a toolkit for automating TS optimizations and predictions of the outcomes of selective homogeneous catalytic reactions, and a plug‐in for UCSF ChimeraX that provides a graphical interface for building complex molecular structures and representing output from quantum chemistry computations. These tools are described below, with a focus on the recent Python implementation of AaronTools. This article is categorized under:Structure and Mechanism > Reaction Mechanisms and CatalysisSoftware > Quantum Chemistry  more » « less
Award ID(s):
1665407
PAR ID:
10449827
Author(s) / Creator(s):
 ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
WIREs Computational Molecular Science
Volume:
11
Issue:
4
ISSN:
1759-0876
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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