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Search results with tag "Basis set"
Optimisation of Basis Sets and Pseudopotentials
www.cp2k.org9 Basis set for GPW calculations ¾MOLOPT basis sets: basis sets optimised from molecular calculations, see ‘BASIS_MOLOPT’ ¾‘DZVP-MOLOPT-SR-GTH’ for solids (‘SR’ denotes shorter range, i.e. less and thus less diffuse primitives) ¾always check the basis set convergence (DZVP/TZVP/…) ¾do not use SZV for production run ¾more basis sets for GTH pseudos can …
Basis Sets in Quantum Chemistry C. David Sherrill
vergil.chemistry.gatech.eduCounting Basis Functions Note: When counting basis functions with a basis set that includes CGTO’s, each CGTO counts as a singlebasis function. We do not count the “primitive” GTO functions inside a CGTO as “basis functions.” For example, in a 6-31G* basis, carbon has one“basis function” representing the 1s atomic orbital, not six.