Difference between revisions of "Gaussian/Example"
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(Created page with "As a test case, we run a single point calculation for a water molecule using the Hartree-Fock method. [leonhard@euler04 gaussian]$ '''cat test000.com''' # SP, RHF/STO-3G p...") |
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H 1 0.96 2 109.471221 | H 1 0.96 2 109.471221 | ||
| − | [ | + | [leonhard@euler04 gaussian]$ '''module load gaussian/09d1''' |
| − | [ | + | [leonhard@euler04 gaussian]$ '''bsub -n 1 -W 1:00 -R "rusage[mem=512]" g09 test000''' |
Gaussian job. | Gaussian job. | ||
Job <25727915> is submitted to queue <normal.4h>. | Job <25727915> is submitted to queue <normal.4h>. | ||
Revision as of 09:57, 25 August 2016
As a test case, we run a single point calculation for a water molecule using the Hartree-Fock method.
[leonhard@euler04 gaussian]$ cat test000.com # SP, RHF/STO-3G punch=archive trakio scf=conventional Gaussian Test Job 00 Water with archiving 0 1 O H 1 0.96 H 1 0.96 2 109.471221 [leonhard@euler04 gaussian]$ module load gaussian/09d1 [leonhard@euler04 gaussian]$ bsub -n 1 -W 1:00 -R "rusage[mem=512]" g09 test000 Gaussian job. Job <25727915> is submitted to queue <normal.4h>. [leonhard@euler04 gaussian]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 25727915 leonhard PEND normal.4h euler04 *9 test000 Aug 25 10:45 [leonhard@euler04 gaussian]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 25727915 leonhard RUN normal.4h euler04 e1256 *9 test000 Aug 25 10:45 [leonhard@euler04 gaussian]$ bjobs No unfinished job found [leonhard@euler04 gaussian]$ grep "E(RHF)" test000.log SCF Done: E(RHF) = -74.9607232756 A.U. after 7 cycles
The energy is specified in atomic units (1 Hartree = 2625.49962 kJ/mol).
-74.9607232756 A.U. = 196809.35 kJ/mol
