tblite
Light-weight tight-binding framework
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Provides covalent radii for all elements. More...
Data Types | |
interface | tblite_data_covrad::get_covalent_rad |
Covalent radii for DFT-D3 coordination number. More... | |
Modules | |
module | tblite_data_covrad |
Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197), values for metals decreased by 10 %. | |
Provides covalent radii for all elements.