JUSTUS2/Software/Dalton - Revision history

K Siegmund at 09:30, 23 April 2024

2024-04-23T09:30:51Z

← Older revision		Revision as of 11:30, 23 April 2024
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	* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]		* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]
	* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]		* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]
	[[Category:BwForCluster_JUSTUS_2]]

K Siegmund at 18:14, 23 November 2022

2022-11-23T18:14:59Z

← Older revision		Revision as of 20:14, 23 November 2022
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	\|-		\|-
	\| License		\| License
	\| ~~Open-source software, distributed under the~~ GNU Lesser General Public License (LGPL). ~~[[#License\|More...]]~~		\| GNU Lesser General Public License (LGPL).
	\|-		\|-
	\| Citing		\| Citing
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	'''Dalton''' (named after [https://en.wikipedia.org/wiki/John_Dalton 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 [https://daltonprogram.org/features/ Description of the Dalton suite features] web page.		'''Dalton''' (named after [https://en.wikipedia.org/wiki/John_Dalton 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 [https://daltonprogram.org/features/ Description of the Dalton suite features] web page.

	= 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 [https://gitlab.com/dalton/dalton/-/blob/master/LICENSE license agreement].

	Please cite Dalton in your publications according to the [https://daltonprogram.org/citation/ references].

	= Usage =		= Usage =
	== Loading the module ==		== Loading the module ==
	See [[Software Modules]] documentation		See [[Software Modules]] documentation


	== Input Files ==		== Input Files ==

K Siegmund at 14:41, 14 July 2022

2022-07-14T14:41:12Z

← Older revision		Revision as of 16:41, 14 July 2022
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	* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]		* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]
	* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]		* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]
			[[Category:BwForCluster_JUSTUS_2]]

K Siegmund: K Siegmund moved page JUSTUS2/Dalton to JUSTUS2/Software/Dalton: forgot to include software sub-page

2022-07-14T14:11:20Z

K Siegmund moved page JUSTUS2/Dalton to JUSTUS2/Software/Dalton: forgot to include software sub-page

← Older revision	Revision as of 16:11, 14 July 2022
(No difference)

K Siegmund: /* Usage */

2022-07-14T14:09:38Z

Usage

← Older revision		Revision as of 16:09, 14 July 2022
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	See [[Software Modules]] documentation		See [[Software Modules]] documentation

	== Hints for using Dalton ==

	=== Input Files ===		== Input Files ==

	For information about how to construct input files (dalinp{.dal} [molinp{.mol} [potinp{.pot}]]) for Dalton, please consult the [https://daltonprogram.org/manuals/dalton2020manual.pdf vendor documentation].		For information about how to construct input files (dalinp{.dal} [molinp{.mol} [potinp{.pot}]]) for Dalton, please consult the [https://daltonprogram.org/manuals/dalton2020manual.pdf vendor documentation].

	=== Environment Variables ===		== Environment Variables ==

	Environment variables understood by Dalton:		Environment variables understood by Dalton:
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	</pre>		</pre>

	=== Disk Usage ===		== Disk Usage ==

	Scratch files are written to <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$SCRATCH</span> by default. This configuration option can be changed by setting the environment variable <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$DALTON_TMPDIR</span> (e.g., to a dedicated [[workspace]]) before starting your calculations with Dalton.		Scratch files are written to <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$SCRATCH</span> by default. This configuration option can be changed by setting the environment variable <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$DALTON_TMPDIR</span> (e.g., to a dedicated [[workspace]]) before starting your calculations with Dalton.

K Siegmund: /* Availability */

2022-07-14T14:08:46Z

Availability

← Older revision		Revision as of 16:08, 14 July 2022
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	'''Dalton''' (named after [https://en.wikipedia.org/wiki/John_Dalton 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 [https://daltonprogram.org/features/ Description of the Dalton suite features] web page.		'''Dalton''' (named after [https://en.wikipedia.org/wiki/John_Dalton 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 [https://daltonprogram.org/features/ Description of the Dalton suite features] web page.

	= Availability =

	Dalton is available on selected bwHPC-Clusters. A complete list of versions currently installed on the bwHPC-Clusters can be obtained from the [https://www.bwhpc.de/software.html Cluster Information System (CIS)].

	In order to check which versions of Dalton are installed on the compute cluster, run the following command:
	<pre>
	$ module avail chem/dalton
	</pre>

	= License =		= License =

K Siegmund: /* Examples */

2022-07-14T14:07:11Z

Examples

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	Example scripts are available in the directory <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$DALTON_EXA_DIR</span>:		Example scripts are available in the directory <span style="background:#edeae2;margin:2px;padding:1px;border:1px dotted #808080">$DALTON_EXA_DIR</span>:
	<pre>		<pre>
	$ module show chem/dalton # show environment variables, which will be available after 'module load'
	$ module load chem/dalton # load module		$ module load chem/dalton # load module
	$ ls $DALTON_EXA_DIR # show content of directory $DALTON_EXA_DIR		$ ls $DALTON_EXA_DIR # show content of directory $DALTON_EXA_DIR

K Siegmund at 14:06, 14 July 2022

2022-07-14T14:06:18Z

← Older revision		Revision as of 16:06, 14 July 2022
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	* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]		* [https://en.wikipedia.org/wiki/Dalton_(program) Wikipedia article (english)]
	* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]		* [https://daltonprogram.org/tools/ Plugins for Dalton (english)]
	----
	[[Category:Chemistry software]][[Category:BwForCluster_Chemistry]][[Category:BwForCluster_JUSTUS_2]]

K Siegmund: /* Examples */

2022-07-14T14:05:42Z

Examples

← Older revision		Revision as of 16:05, 14 July 2022
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	</pre>		</pre>

	Run a first simple example job on ~~<font color=red>JUSTUS 2</font>~~:		Run a first simple example job on JUSTUS2:
	<pre>		<pre>
	$ module load chem/dalton # load module		$ module load chem/dalton # load module

K Siegmund: /* Input Files */

2022-07-14T14:05:25Z

Input Files

← Older revision		Revision as of 16:05, 14 July 2022
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	=== Input Files ===		=== Input Files ===

	For information about how to construct input files (dalinp{.dal} [molinp{.mol} [potinp{.pot}]]) for Dalton, please consult the [https://daltonprogram.org/manuals/dalton2020manual.pdf documentation].		For information about how to construct input files (dalinp{.dal} [molinp{.mol} [potinp{.pot}]]) for Dalton, please consult the [https://daltonprogram.org/manuals/dalton2020manual.pdf vendor documentation].

	=== Environment Variables ===		=== Environment Variables ===