Overview
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors.
It comprises efficient and well parallelised 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 optimisation, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, MP2-F12, CCSD, CCSD-F12, 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 parallelisation, high-level methods [PNO-LMP2-F12, PNO-LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy (for a recent review see WIREs Comput Mol Sci. 2018, e1371). 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. The following two reviews summarise with examples the capabilities of the package.
H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Schütz, WIREs Comput Mol Sci 2, 242-253 (2012), doi:10.1002/wcms.82.
Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, III, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, and Marat Sibaev J. Chem. Phys. 152, 144107 (2020). doi:10.1063/5.0005081
How to use
To use this version of Molpro, load the Molpro module with the command
$ module load molpro/2019.2
For more details on using modules see our software applications guide.
Here is an example of running a molpro input deck under the PBS queueing system. The jobscript is called molpro_job.sh and will run an input deck on 12 CPUs, requiring 48 GiB of memory, and 10 0GiB of scratch area for integrals and temporary files.
#!/bin/bash #PBS -l ncpus=12 #PBS -l walltime=24:00:00 #PBS -l mem=48Gb #PBS -l jobfs=200gb #PBS -l software=molpro #PBS -l wd # Load module, always specify version number. module load molpro/2019.2 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` molpro -n $PBS_NCPUS -o output input.inp
To submit the job to the PBS queueing system, issue the command
$ qsub molpro_job.sh
There is no limit to the number of processors that can be requested but always choose the best number of processors appropriate for your job (this knowledge will come with experience).
The memory card in molpro corresponds to per core and the way the program distributes data, needs to be multiplied by the number of processors to give the total amount of memory to request.
Therefore, the memory specification corresponding to a full-node (48 CPUs) of Gadi is:
- memory,500,M
Authors: Rika Kobayashi, Mohsin Ali
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