Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. For an overview see the Pseudopotential Library page.

Calculations using dacapo are done using the Atomic Simulation Environment (ASE).

nitrogenase

A model of the active site of the enzyme nitrogenase, J. Am. Chem. Soc. 125, 1466 (2003)).

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