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| Both sides previous revision Previous revision Next revision | Previous revision | ||
| doku:gaussian09 [2022/01/26 10:21] – [.bashrc entry for Gaussian Rev C.01] goldenberg | doku:gaussian09 [2024/07/11 09:15] (current) – [VSC-3: submission of Gaussian jobs] grokyta | ||
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| The compiliation procedure discussed in this [[http:// | The compiliation procedure discussed in this [[http:// | ||
| - | < | + | **Note:** |
| - | In order to use Gaussian the user has to be <html> < | + | In order to use Gaussian the user has to be **<color #ed1c24>member of the Gaussian user group.</color>** Please, __**[[doku: |
| - | ===== VSC-3: | + | ===== submission of Gaussian jobs ===== |
| - | Sample submit script | + | Sample submit script for slurm, g09_job.sh: |
| < | < | ||
| #!/bin/bash | #!/bin/bash | ||
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| - | ===== .bashrc entry for Gaussian Rev D.01 ===== | ||
| - | == VSC-2:== | ||
| - | < | ||
| - | # for Gaussian Rev D.01: | ||
| - | export g09root=/ | ||
| - | export GAUSS_SCRDIR=/ | ||
| - | . $g09root/ | ||
| - | </ | ||
| - | |||
| - | |||
| - | ==== Benchmarks for Gaussian 09 on VSC-2 ==== | ||
| - | |||
| - | [[doku: | ||
| ===== Gaussian 09 Revision C.01 Release Notes ===== | ===== Gaussian 09 Revision C.01 Release Notes ===== | ||