Crystal

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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.

Homepage

http://www.crystal.unito.it/index.php