Gaussian

From SNIC Documentation

Gaussian is a widely used quantum chemistry software.

Contents 1 Tips and tricks 2 Post-processing scripts and utilities 3 Availability 4 License 5 Links 6 Experts

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

Resource	Centre	Description
Abisko	HPC2N	capability resource of 153 TFLOPS with full bisectional infiniband interconnect
Akka	HPC2N	capability cluster resource of 54 TFLOPS with infiniband interconnect
Alarik	LUNARC	throughput cluster resource of 40 TFLOPS
Beda	C3SE	throughput cluster resource
Glenn	C3SE	throughput cluster resource
Kalkyl	UPPMAX	cluster resource of about 21 TFLOPS
Kappa	NSC	throughput cluster resource of 26 TFLOPS
Matter	NSC	cluster resource of 37 TFLOPS dedicated to materials science
Triolith	NSC	Capability 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

• Official website
• Online manual
• Guide to running Gaussian at PDC

Experts

These experts have registered specific competence on this subject:

		Field	AE FTE	General activities
Daniel Spångberg (UPPMAX)	UPPMAX	Molecular dynamics	5050	Helps user with choice, installation, use, and writing of molecular simulation packages.
Johan Raber (NSC)	NSC	Computational chemistry	5050
Torben Rasmussen (NSC)	NSC	Computational chemistry	100100	Application expert coordinator (25% FTE). Installation and support of computational chemistry software. Snicdocs editing and development.