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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20889
|2 doi
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|a pubmed24n0589.xml
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|a eng
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|a Yim, Wai-Leung
|e verfasserin
|4 aut
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|a Atoms-in-molecules analysis for planewave DFT calculations--a numerical approach on a successively interpolated charge density grid
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|c 2008
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 03.06.2008
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|a Date Revised 16.04.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a We used a successive charge interpolation scheme and Ridders method for differentiation, to acquire accurate charge densities and their higher derivatives in electronic structure calculations. This enables us to search bond critical points using arbitrary charge density grids. We applied the planewave-DFT code, VASP, to generate the charge density of selected benchmark molecules. The properties of bond critical points are in good agreement with those obtained by complementary implementations. We validated our GRID implementation by performing electronic structure calculations using the Gaussian 03 program package and various tools for analysis of the charge density provided by the AIMPAC package. In particular, we carefully investigate the influence of effective core potentials on the location of bond critical points, especially for a short chemical bond, which is crucial in the present pseudopotential-based planewave DFT calculations. We expect our generic implementation will not only be useful for the analysis of chemical bonding in molecules, but will particularly provide a microscopic understanding of extended systems including periodic boundary conditions
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|a Journal Article
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|a Klüner, Thorsten
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 8 vom: 03. Juni, Seite 1306-15
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:8
|g day:03
|g month:06
|g pages:1306-15
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|u http://dx.doi.org/10.1002/jcc.20889
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