Difference between revisions of "Gaussian"
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{{software info | {{software info | ||
|description=a widely used quantum chemistry software | |description=a widely used quantum chemistry software | ||
| + | |license=site license | ||
|research areas=Computational chemistry | |research areas=Computational chemistry | ||
|resources=kappa, matter, neolith | |resources=kappa, matter, neolith | ||
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== Availability == | == Availability == | ||
{{list resources for software}} | {{list resources for software}} | ||
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| + | == License == | ||
| + | {{show license}} | ||
== Links == | == Links == | ||
* [http://www.gaussian.com Official website] | * [http://www.gaussian.com Official website] | ||
* [http://www.gaussian.com/g_tech/g_ur/g09help.htm Online manual] | * [http://www.gaussian.com/g_tech/g_ur/g09help.htm Online manual] | ||
Revision as of 12:02, 7 July 2011
Gaussian is widely used quantum chemistry software.
Contents
Experts
These experts have registered specific competence on this subject:
| Field | AE FTE | General activities | ||
|---|---|---|---|---|
| Johan Raber (NSC) | NSC | Computational chemistry | 50 | |
| Torben Rasmussen (NSC) | NSC | Computational chemistry | 100 | Installation and support of computational 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
| 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 |
| Aurora | LUNARC | throughput/general purpose cluster resource |
| 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.
