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MaxAngularMomentum

Section DFTBPlusInterface
Type block

Specifies the highest angular momentum for each atom type. All orbitals up to that angular momentum will be included in the calculation. Possible values for the angular momenta are s, p, d, f. These are examples:

%MaxAngularMomentum
  ‘O’ | ‘p’
  ‘H’ | ’s’
%

Source information

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