XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory

XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory

Recent developments have greatly increased accuracy, applicability, and accessibility of extended tight binding theory (XTB), allowing for rapid semi-empirical quantum mechanical calculations of molecular potential energy surfaces. For finer thermochemical accuracy, density functional theory (DFT) c...

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Bibliographic Details
Main Authors: Sibo Lin, Mohamed Elanany, Motaz Khawaji
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:SoftwareX
Subjects:
Density functional theory
Extended tight binding theory
Automated workflow
Molecular modeling
Conformer
Transition state
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711022001601

Internet

http://www.sciencedirect.com/science/article/pii/S2352711022001601

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