JUSTUS2/Software/Gaussview - Revision history

K Siegmund at 09:24, 19 May 2026

2026-05-19T09:24:06Z

← Older revision		Revision as of 11:24, 19 May 2026
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	There are two methods to start GaussView remotely on JUSTUS 2:		There are two methods to start GaussView remotely on JUSTUS 2:
	* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[~~TigerVNC~~]] ~~documentation~~ for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.		* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed TigerVNC on JUSTUS 2. See the documentation [[JUSTUS2/Visualization]] for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.
	* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command ''gaussview''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.		* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command ''gaussview''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
	<br>		<br>
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	remote VNC session or a (Linux-)System with X-forwarding (e.g.: ssh -X 'your-id'@FQDN-of-cluster.de).		remote VNC session or a (Linux-)System with X-forwarding (e.g.: ssh -X 'your-id'@FQDN-of-cluster.de).
	<br>		<br>
	Details on how to start an interactive VNC session running on a compute node can be found here: [[~~TigerVNC~~]]		Details on how to start an interactive VNC session running on a compute node can be found here: [[JUSTUS2/Visualization]]

	Within the X11 session open a terminal window (e.g. xterm) and execute:		Within the X11 session open a terminal window (e.g. xterm) and execute:

K Siegmund at 08:00, 23 April 2024

2024-04-23T08:00:41Z

← Older revision		Revision as of 10:00, 23 April 2024
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	* View the results via 'Menu: Results -> Summary'.		* View the results via 'Menu: Results -> Summary'.
	* Create orbital contour plots via 'Menu: Results -> Surface/Contours', 'Button: Cube Actions -> New Cube', 'Button: Surface Actions -> New Surface'. If you have accepted all defaults, you should see the HOMO orbital now.		* Create orbital contour plots via 'Menu: Results -> Surface/Contours', 'Button: Cube Actions -> New Cube', 'Button: Surface Actions -> New Surface'. If you have accepted all defaults, you should see the HOMO orbital now.


	----
	[[Category:Chemistry software]][[Category:bwForCluster_Chemistry]]

K Siegmund: K Siegmund moved page Gaussview to JUSTUS2/Software/Gaussview: umst

2023-01-31T09:47:47Z

K Siegmund moved page Gaussview to JUSTUS2/Software/Gaussview: umst

← Older revision	Revision as of 11:47, 31 January 2023
(No difference)

H Winkhardt at 13:20, 21 December 2021

2021-12-21T13:20:31Z

← Older revision		Revision as of 15:20, 21 December 2021
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	{{Softwarepage}}		{{Softwarepage\|chem/gaussview}}

	{\| width=600px class="wikitable"		{\| width=600px class="wikitable"

H Winkhardt at 16:18, 15 December 2021

2021-12-15T16:18:27Z

@@ Line 1: / Line 1: @@
 {| width=600px class="wikitable"
 |-
@@ Line 5: / Line 7: @@
 | module load
 | chem/gaussview
 |-
 | License
@@ Line 34: / Line 33: @@
 * setup QM/MM calculations
 For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.
-<br> <br>
+<br>
 <br>
-</pre>
+<br>
 == Parallel computing ==
@@ Line 58: / Line 56: @@
 Please keep in mind that our Gaussian version is only shared-memory parallel.
 Therefore requesting more than one node does not make any sense.
 == Loading the module and starting GaussView (within VNC session) ==
@@ Line 128: / Line 118: @@
 * Create orbital contour plots via 'Menu: Results -> Surface/Contours', 'Button: Cube Actions -> New Cube', 'Button: Surface Actions -> New Surface'. If you have accepted all defaults, you should see the HOMO orbital now.
 ----

C Mosch: /* Usage */

2021-02-16T14:17:26Z

Usage

← Older revision		Revision as of 16:17, 16 February 2021
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	* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command ''gaussview''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.		* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command ''gaussview''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
	<br>		<br>
	'''~~Do NOT~~ start long running large calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit ~~the~~ [[Gaussian]] job with the input to ~~the~~ ~~queueing system~~.'''		'''NEVER start long running large calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit a [[Gaussian]] job with the input created by GaussView.'''

	== Loading the module and starting GaussView (within VNC session) ==		== Loading the module and starting GaussView (within VNC session) ==

C Mosch: /* Usage */

2021-02-16T14:16:22Z

Usage

← Older revision		Revision as of 16:16, 16 February 2021
Line 63:		Line 63:
	There are two methods to start GaussView remotely on JUSTUS 2:		There are two methods to start GaussView remotely on JUSTUS 2:
	* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[TigerVNC]] documentation for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.		* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[TigerVNC]] documentation for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.
	* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command '''gaussview'''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.		* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command ''gaussview''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
	<br>		<br>
	'''Do NOT start long running large calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit the [[Gaussian]] job with the input to the queueing system.'''		'''Do NOT start long running large calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit the [[Gaussian]] job with the input to the queueing system.'''

C Mosch: /* Description */

2021-02-16T14:15:00Z

Description

← Older revision		Revision as of 16:15, 16 February 2021
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	* setup QM/MM calculations		* setup QM/MM calculations
	For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.		For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.
	<br>		<br> <br>
	'''NEVER EVER start long running large calculations interactively on login or visualization nodes.~~'''~~		'''Please keep in mind: NEVER EVER start long running large calculations (>10 minutes) interactively on login or visualization nodes.
			Use GaussView only for preparing calculations (job input) or analysing results (job output).'''
	<br>		<br>

C Mosch at 14:12, 16 February 2021

2021-02-16T14:12:37Z

← Older revision		Revision as of 16:12, 16 February 2021
Line 35:		Line 35:
	For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.		For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.
	<br>		<br>
			'''NEVER EVER start long running large calculations interactively on login or visualization nodes.'''
⚫	There are two methods to start GaussView remotely on JUSTUS 2:
⚫	* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[TigerVNC]] documentation for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.
⚫	* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command '''gaussview'''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
⚫	<br>
⚫	'''Do NOT start long running ~~larg~~ calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit the [[Gaussian]] job with the input to the queueing system.'''
	<br>		<br>

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	= Usage =		= Usage =

		⚫	There are two methods to start GaussView remotely on JUSTUS 2:
		⚫	* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[TigerVNC]] documentation for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.
		⚫	* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command '''gaussview'''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
		⚫	<br>
		⚫	'''Do NOT start long running large calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit the [[Gaussian]] job with the input to the queueing system.'''

	== Loading the module and starting GaussView (within VNC session) ==		== Loading the module and starting GaussView (within VNC session) ==

C Mosch: /* Description */

2021-02-16T14:09:15Z

Description

← Older revision		Revision as of 16:09, 16 February 2021
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	'''GaussView''' is an advanced and powerful graphical user interface for [[Gaussian]]. With the aid of GaussView you can		'''GaussView''' is an advanced and powerful graphical user interface for [[Gaussian]]. With the aid of GaussView you can
	* build, save or load molecular structures (advanced molecule editor)		* build, save or load molecular structures (advanced molecule editor)
	* ~~set up, start, monitor and control~~ Gaussian calculations (create Gaussian input files with all parameters)		* prepare Gaussian calculations (create and save Gaussian input files with all parameters)
			* monitor progress of running Gaussian calculations (login to the compute node and change to the temporary job directory)
	* load, view and analyze results (e.g. visualize 3D ISO surfaces of densities and orbitals, plot IR and Raman spectra)		* load, view and analyze results (e.g. visualize 3D ISO surfaces of densities and orbitals, plot IR and Raman spectra)
	* setup, visualize and analyze parameter scans		* setup, visualize and analyze parameter scans
	* setup ~~and control~~ QM/MM calculations		* setup QM/MM calculations
	For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.		For more information on features please visit GaussView's [http://gaussian.com/gaussview6/ ''GaussView Documentation''] web page.
	<br>		<br>
			There are two methods to start GaussView remotely on JUSTUS 2:
	When running GaussView on one of the login nodes via X-forwarding please do not start long Gaussian calculations interactively in the foreground.
			* '''Remote-VNC''' method (recommended): First set up a VNC (Virtual Network Computing) remote desktop connection to one of the JUSTUS 2 login or visualization nodes. To help you with that we have pre-installed [[TigerVNC]] on JUSTUS 2. See the [[TigerVNC]] documentation for details. Thereafter you can open a terminal window in that VNC session, load the GaussView module and start GaussView via command ''gaussview''.
	Use GaussView to save the Gaussian command file to disk and submit it as ordinary [[Gaussian]] job.
			* '''X-forwarding''' method (usually slow): First log in to the JUSTUS 2 login or visualization nodes with X-forwarding enabled (i.e. ''ssh -X''). Then load the GaussView module and start GaussView via command '''gaussview'''. Major disadvantage: X-forwarding requires a very fast network connection with low latency. Usually home or Wi-Fi networks are too slow.
	<br>		<br>
			'''Do NOT start long running larg calculations interactively on login or visualization nodes. Use GaussView to prepare and save the input. Then submit the [[Gaussian]] job with the input to the queueing system.'''
	When running GaussView via VNC, e.g. via [[TigerVNC]], on a compute node, you may run longer interactive GaussView calculations.
	Please do not start interactive jobs occupying more cores than have been requested when starting the interactive VNC session.
	<br>		<br>