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ultrasoft pseudo-potentials. For an overview see the `Pseudopotential Library` page`_. ultrasoft pseudo-potentials. For an overview see the `Pseudopotential_Library`_ page.
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 * `Download <Installation>`_ and install ASE.  * `Download <Installation>`_ and install Dacapo.
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.. _Atomic Simulation Environment: wiki:ASE: .. _Atomic Simulation Environment: https://wiki.fysik.dtu.dk/ase/

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)).

Get Started

Dacapo: dacapo (last edited 2010-10-25 15:12:43 by OleHolmNielsen)