Molpro

Category

Chemistry, Quantum chemistry, DFT

Description

Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, CCSD, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets. Combined with local approximations and efficient parallelizations, high-level methods [LMP2-F12, LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy. Furthermore, WF-in-DFT embedding or QM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest.

Available versions (Euler, old software stack)

Legacy versions	Supported versions	New versions
2010.1	2012.1_ser, 2015.1, 2015.1.18

Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.

Environment modules (Euler, old software stack)

Version	Module load command	Additional modules loaded automatically
2010.1	module load legacy intel/15.0.0 molpro/2010.1
2012.1_ser	module load intel/15.0.0 molpro/2012.1_ser
2015.1	module load intel/15.0.0 molpro/2015.1
2015.1.18	module load intel/15.0.0 molpro/2015.1.18

Please note that this page refers to installations from the old software stack. There are two software stacks on Euler. Newer versions of software are found in the new software stack.

How to submit a job

You can submit a Molpro job (test.inp) in batch mode with the following command:

sbatch [Slurm options] --wrap="molpro [Molpro options] -o test.out test.inp"

Here you need to replace [Molpro options] with Molpro command line options (you can display the options with the command molpro -h) and [Slurm options] with Slurm parameters for the resource requirements of the job. Please find a documentation about the parameters of sbatch on the wiki page about the batch system.

Example

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.

License information

Molpro license, centrally provided by IT shop of ETH.

Links

http://www.molpro.net

https://en.wikipedia.org/wiki/MOLPRO
http://onlinelibrary.wiley.com/doi/10.1002/wcms.82/pdf