Molpro/Example

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As an example for a Molpro job, we will perform a CCSD(T) calculation for a water molecule, using a quadruple-zeta basis set. We are using 4 cores for the calculation. For this, we use the following input file (water.inp):

[leonhard@euler07 ~]$ ls
water.inp
[leonhard@euler07 ~]$ cat water.inp 
***,h2o                   !A title
r=1.85,theta=104          !set geometry parameters
geometry={O;              !z-matrix geometry input
          H1,O,r;
          H2,O,r,H1,theta}
basis=VQZ                 !use VQZ basis
hf                        !closed-shell scf
ccsd(t)                   !do ccsd(t) calculation

After loading the modules required for running Molpro, we can submit the job.

[leonhard@euler07 ~]$ module load intel/15.0.0 molpro/2015.1
[leonhard@euler07 ~]$ bsub -n 4 -W 1:00 -R "rusage[mem=2048]" "molpro -n 4 -o water.out water.inp"
Generic job.
Job <33781058> is submitted to queue <normal.4h>.
[leonhard@euler07 ~]$ bjobs
JOBID      USER       STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
33781058   leonhard   PEND  normal.4h  euler07                 *water.inp Dec  9 15:55
[leonhard@euler07 ~]$ bjobs
JOBID      USER       STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
33781058   leonhard   RUN   normal.4h  euler07     4*e1208     *water.inp Dec  9 15:55
[leonhard@euler07 ~]$ bjobs
No unfinished job found
[leonhard@euler07 ~]$ grep -A14 RESULTS water.out 
 RESULTS
 =======

  Reference energy                    -76.062385515607
  CCSD singlet pair energy             -0.198383803588
  CCSD triplet pair energy             -0.089010689368
  CCSD correlation energy              -0.287394471202

  Triples (T) contribution             -0.009206205305
  Total correlation energy             -0.296600676507

  CCSD total energy                   -76.349779986809
  CCSD[T] energy                      -76.359240737740
  CCSD-T energy                       -76.358845769496
 !CCSD(T) total energy                -76.358986192114

The resource usage summary for the job can be found in the corresponding LSF log file.