Gaussian

From SNIC Documentation

Jump to: navigation, search

Gaussian is a widely used quantum chemistry software.

Contents

Tips and tricks

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

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

Experts

These experts have registered specific competence on this subject:
Field AE FTE General activities
Daniel SpÄngberg (UPPMAX) UPPMAX SNAC-WG 2525 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.
Personal tools
Namespaces
Variants
Actions
People
For Staff
Toolbox