Molpro
From ScientificComputing
Please note that this application page is referring to the old CentOS software stack which is obsolete and does not work any more with the new Ubuntu setup. You can find an overview on the Ubuntu software stack on this wiki page.
Contents
Category
Chemistry, Quantum chemistry, DFTDescription
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 -76.358986192114The 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.nethttps://en.wikipedia.org/wiki/MOLPRO
http://onlinelibrary.wiley.com/doi/10.1002/wcms.82/pdf