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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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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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Welcome to atomistica.online Articles & Tutorials What is molecular modeling Welcome to the introductory text about molecular modeling. This text aims to give you an impression of what can be achieved with molecular modeling and introduce you to some typical terms used in this vibrant field. If you find this article useful, feel free to …

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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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Welcome to atomistica.online Articles & Tutorials Choosing the right method Selecting a right level of theory for atomistic calculations is crucial step for computational research of molecules. Therefore, we have decided to write this guide. Please keep in mind that this is an initial version of the article. It is a work in progress and will …

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