Crystal
Description
Computes the energy, analytical gradient and wave function for a given geometry, which can also be fully optimized.
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of crystal and load default version of crystal as
module avail crystal/ # list available modules module load crystal # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail crystal
and choose explicit version you want to use.
Documentation
http://www.crystal.unito.it/documentation.php
Licence
Crystal is not distributed as free software. Crystal is available only to users with their own licence.