Difference between revisions of "Gaussian/Example"
From ScientificComputing
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-74.9607232756 A.U. = 196809.35 kJ/mol | -74.9607232756 A.U. = 196809.35 kJ/mol | ||
| − | More information about atomic units can be found in the [http://goldbook.iupac.org/A00504.html IUPAC | + | More information about atomic units can be found in the [http://goldbook.iupac.org/A00504.html IUPAC gold book]. |
Revision as of 10:06, 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
More information about atomic units can be found in the IUPAC gold book.
