Computational Know-How

Articles, blogs, or any other text regarding practical advice and expert tips on computational methodologies and workflows.

Common mistakes in molecular modeling involving B3LYP functional

Computational Know-How / By

Welcome to atomistica.online Articles & Tutorials Common mistakes in molecular modeling involving B3LYP functional If you find this article useful, please consider supporting the development of atomistica.online by citing: Stevan Armaković and Sanja J. ArmakovićATOMISTICA.ONLINE – WEB APPLICATION FOR GENERATING INPUT FILES FOR ORCA MOLECULAR MODELING PACKAGE MADE WITH THE ANVIL PLATFORMMolecular Simulation, 49 (1) …

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ORCA job launcher and monitoring app

Atomistica Tools, Computational Know-How, Modeling Tech Tools / By

Welcome to atomistica.online Articles & Tutorials Simplifying molecular modeling: Introducing the ORCA launcher and job monitor application from atomistica.online Welcome to the tutorial about the GUI application for running and monitoring of ORCA calculations. This tutorial will guide you how to use our application to avoid using command prompt when it is necessary to run …

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Citing density functionals

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Welcome to atomistica.online Articles & Tutorials Citing density functionals Lately, while reviewing manuscripts for journals with impact factor, we have noticed an increasingly negative trend – authors don’t provide citations for density functionals, basis sets, software packages used for calculations, etc. If beginners read a paper where, for example, density functional is not cited, they …

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