GUIDE: A GUI for automated quantum chemistry calculations

The accuracy of quantum mechanics (QM) simulations depends heavily on the quality of initial input files. Despite the popularity of QM simulation packages, achieving precise results still heavily relies on the user's proficiency in preparing the QM simulation systems. In this work, we present a...

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Bibliographic Details
Published in:Journal of computational chemistry 2023-09, Vol.44 (25), p.2030-2036
Main Authors: Sarkar, Arkadeep, Sessa, Lucia, Marrafino, Francesco, Piotto, Stefano
Format: Article
Language:English
Subjects:
Computational chemistry
graphical user interface (GUI)
Mathematical analysis
MOPAC
ORCA
Packages
Quantum chemistry
Quantum mechanics
Simulation
Software
Workflow
YAMACS
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