Gaussian/Example

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,scratch=2048]" 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.