Dacapo
WARNING: The Dacapo code is not being maintained any longer and should not be used for any new projects!
Description
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).
A model of the active site of the enzyme nitrogenase, J. Am. Chem. Soc. 125, 1466 (2003)).
Get Started
- Go to the Introduction to dacapo.
- Take a look at the Manual, Examples and Tutorials.
- Download and install Dacapo.