Difference between revisions of "Gaussian"

From SNIC Documentation
Jump to: navigation, search
(Tips and Tricks)
 
(19 intermediate revisions by 6 users not shown)
Line 1: Line 1:
==General Info==
+
{{software info
 +
|description=widely used quantum chemistry software
 +
|license=site license
 +
|fields=Computational chemistry
 +
}}
 +
{{PAGENAME}} is a {{#show: {{PAGENAME}} |?description}}.
  
Gaussian is by and large the "Gold standard" of quantum chemical software ...  <Br>
+
==Tips and tricks==
An online manual [http://www.gaussian.com/g_tech/g_ur/g09help.htm [http]] is available from the official website [http://www.gaussian.com www.gaussian.com]
+
*Converting checkpoint files from G03 format to G09 format:<Br>
 
 
==Examples==
 
 
 
==Tips and Tricks==
 
Converting checkpoint files from G03 format to G09 format:<Br>
 
 
G09 cannot read G03 checkpoint files, so if you wish to use a G03 checkpoint file as the starting point for a G09 calculation, you first need to convert the file to the G09 checkpoint file format. Fortunately, Gaussian provides a utility for this called [http://www.gaussian.com/g_tech/g_ur/u_c8609.htm c8609]. To use it you simply write<Br>
 
G09 cannot read G03 checkpoint files, so if you wish to use a G03 checkpoint file as the starting point for a G09 calculation, you first need to convert the file to the G09 checkpoint file format. Fortunately, Gaussian provides a utility for this called [http://www.gaussian.com/g_tech/g_ur/u_c8609.htm c8609]. To use it you simply write<Br>
 
$ c8609 g03_checkpoint_file.chk<Br>
 
$ c8609 g03_checkpoint_file.chk<Br>
Line 15: Line 15:
 
* Openbabel
 
* Openbabel
 
* cclib
 
* cclib
 +
 +
== Availability ==
 +
{{list resources for software}}
 +
 +
== License ==
 +
{{show license}}
 +
 +
[[NSC]] has a site license that allows SNIC users to run {{PAGENAME}} without restrictions.
 +
 +
== Links ==
 +
* [http://www.gaussian.com Official website]
 +
* [http://www.gaussian.com/g_tech/g_ur/g09help.htm Online manual]
 +
* [http://www.pdc.kth.se/resources/software/installed-software/applications/gaussian/gaussian-at-pdc Guide to running Gaussian at PDC]
 +
 +
== Experts ==
 +
{{list experts}}

Latest revision as of 13:53, 12 September 2011

Gaussian is a widely used quantum chemistry software.

Tips and tricks

  • Converting checkpoint files from G03 format to G09 format:

G09 cannot read G03 checkpoint files, so if you wish to use a G03 checkpoint file as the starting point for a G09 calculation, you first need to convert the file to the G09 checkpoint file format. Fortunately, Gaussian provides a utility for this called c8609. To use it you simply write
$ c8609 g03_checkpoint_file.chk
NOTE that this utility overwrites the original file, so if you want to keep the original file then you need to make a copy first!

Post-processing scripts and utilities

  • Openbabel
  • cclib

Availability

ResourceCentreDescription
AbiskoHPC2Ncapability resource of 153 TFLOPS with full bisectional infiniband interconnect
AkkaHPC2Ncapability cluster resource of 54 TFLOPS with infiniband interconnect
AlarikLUNARCthroughput cluster resource of 40 TFLOPS
AuroraLUNARCthroughput/general purpose cluster resource
BedaC3SEthroughput cluster resource
GlennC3SEthroughput cluster resource
KalkylUPPMAXcluster resource of about 21 TFLOPS
KappaNSCthroughput cluster resource of 26 TFLOPS
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

License

License: Site license.

NSC has a site license that allows SNIC users to run Gaussian without restrictions.

Links

Experts

These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Johan Raber (NSC)NSCComputational chemistry50
Torben Rasmussen (NSC)NSCComputational chemistry100Installation and support of computational chemistry software.