DALTON
Description
The Dalton program is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function.
License
The program is distributed under LGPL license.
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 dalton and load default version of dalton as
module avail dalton/ # list available modules module load dalton # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail dalton
and choose explicit version you want to use.
Documentation
https://daltonprogram.org/documentation/