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This tutorial will show you how to perform a QTAIM analysis, compute localized orbitals and conceptual DFT descriptors using ADF. QTAIM analysis of an Adenine– ...
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Analysis¶. Fragment Analysis in ADF · Energy Decomposition Analysis (EDA) · QTAIM (Bader), localized orbitals and conceptual DFT · Visualization of densities ...
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Interacting Quantum Atoms (IQA)¶. This tutorial will show you how to perform interacting quantum atoms calculations with two simple examples: water and PF5 ...
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A fragment analysis with one PtCl4 2- fragment and one H2 fragment. This is a good example on how to specify the charges of the fragments. CH3I. A fragment ...
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Here we've picked a WFN file of interest (HCO2) using the Molecular Graph + Lone Pairs command. Avogadro's QTAIM support will read in the atoms, determine bonds ...
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For a discussion of bonding energy decompositions and applications see e.g. ref. 1 2 3 12 13 14 15 16 17 18. For a discussion of forming electron pair bonding ...
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QTAIM, by providing the quantum basis for an atom in a molecule, necessarily recovers all of the related concepts of experimental chemistry. Thus in addition to ...
Learn what program evaluation is, why it is important, and how to conduct an evaluation, understand results, report findings, and use results.
Advanced charge density and bond order analysis¶. In addition to Mulliken charge analysis, ADF calculates several atomic charges that do not share the flaws ...
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