Difference between revisions of "JUSTUS2/Software/Dalton"

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Revision as of 19:11, 4 February 2022

The main documentation is available via module help <category>/<softwarename> on the cluster. Most software modules for applications provide working example batch scripts.


Description Content
module load chem/dalton
License Open-source software, distributed under the GNU Lesser General Public License (LGPL). More...
Citing Publications
Links Homepage | Documentation
Graphical Interface No

1 Description

Dalton (named after John Dalton) is an ab initio quantum chemistry computer program designed to 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. For additional information on features please visit the Description of the Dalton suite features web page.

2 License

Dalton is free, open-source software released under the GNU Lesser General Public License (LGPL). Anyone interested in using the Dalton program suite must read the conditions described in its license agreement.

3 Usage

3.1 Hints for using Dalton

Scratch files are written to $SCRATCH by default. This configuration option can be changed by setting the environment variable $DALTON_TMPDIR (e.g., to a dedicated workspace) before starting your calculations with Dalton.

4 FAQ

Q: What to do if my simulations abort with MEMGET ERROR, insufficient work space in memory ?

A: Increase Dalton's usable work memory with either -mb or -gb on the command line.

5 Useful links