Atoms-in-molecules analysis for planewave DFT calculations--a numerical approach on a successively interpolated charge density grid
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 planewa...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 8 vom: 03. Juni, Seite 1306-15 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Online verfügbar |
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