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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


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: Site license.

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



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.