Difference between revisions of "Gaussian"
(→Tips and Tricks) |
|||
| (15 intermediate revisions by 6 users not shown) | |||
| Line 1: | Line 1: | ||
| − | + | {{software info | |
| − | + | |description=widely used quantum chemistry software | |
| − | == | + | |license=site license |
| + | |fields=Computational chemistry | ||
| + | }} | ||
| + | {{PAGENAME}} is a {{#show: {{PAGENAME}} |?description}}. | ||
| − | + | ==Tips and tricks== | |
| − | |||
| − | |||
| − | |||
| − | |||
| − | ==Tips and | ||
*Converting checkpoint files from G03 format to G09 format:<Br> | *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> | ||
| Line 17: | 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.
Contents
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.
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 | ||
|---|---|---|---|---|
| Johan Raber (NSC) | NSC | Computational chemistry | 50 | |
| Torben Rasmussen (NSC) | NSC | Computational chemistry | 100 | Installation and support of computational chemistry software. |
