1 - Required Input :
2 - Calculated integrated properties:
3 - References:
An introductory paper on TopChem, see:
New Insights in Quantum Chemical Topology Studies Using Numerical Grid-based Analyses. D. Kozlowski and J. Pilmé , J. Comput. Chem. Volume 32, Issue 15, pages 3207–3217, 2011
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- Download TopChem current version (3.0, LAST UPDATED ON JULY 2013): Accept
Examples obtained with TopChem (Isosurfaces displayed with Molekel4.3)
ELF localization domains (ELF = 0.85) of the zwitterionic glycine embedded in 50 water molecules.
Localization domains of ELF, L(r) and MESP for the water molecule.
ELF localization domains (ELF = 0.85) of benzene and diamond crystal (VASP grids)
Last updated on december, 2013.