JUSTUS2/Software/Dalton
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The main documentation is available via |
| 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.
