Molpro

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.

Installed versions

2025.04.1 (complied)

Molpro is only accessible if the user is a member of the gaussian group on Komondor! To request membership, please send a message via https://portal.hpc.dkf.hu/ in the “Report bug” section.

Submitting an Molpro calculation

To run a specific version of Molpro (e.g. 25.04 in this case), the corresponding module must be loaded once per session:

module load molpro/25.04

In this case, the job submission can be performed conveniently with the following command in the input location from the headnode:

MOLPRO2504 -t <slurm_time_in_hours> -n <number_of_processes> <input>.inp

Recommendation

If optional flags (-t -n) are not specified, the following defaults are applied: 1 process running for 7 days wall-clock time. For most calculations 8 parallel processes (CPUs) recommended on the cpu partition of Komonodor. Maximum recommended processes (CPUs) is 16 Memory must be defined in the input file in megawords (MW) in the following form:

memory,3200,m

Coversion to megabytes (MB): 1 MW = 32 MB 62.5 MW = 2000 MB On 1 cpu node the maximum available memory is 8000 MW (256 000 MB)

Input sample

An example h2o_vqz_fp.inp input:

***,H2O

memory,3200,m

basis=VQZ(f/p)
R=0.95 ANG,THETA=104 DEGREE
geometry={O;H1,O,R;H2,O,R,H1,THETA}
hf              !do closed-shell SCF

Further information can be found in the Molpro manual: https://www.molpro.net/manual/doku.php

Molpro input files can be conveniently prepared using the iMolpro graphical user interface (https://github.com/molpro/iMolpro/releases/tag/2025.4.2, free of charge). iMolpro supports input generation and visualization only. Execution of Molpro jobs via iMolpro also requires a licensed Molpro installation.

Molpro should be cited as

Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. “Molpro: A general-purpose quantum chemistry program package.” Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 242– 253, DOI: 10.1002/wcms.82. https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82

Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Black, J. A.; Doll, K.; Heßelmann, A.; Kats, D.; Köhn, A.; Korona, T.; Kreplin, D. A. “The Molpro quantum chemistry package.” J. Chem. Phys. 2020, 152, 144107, DOI: 10.1063/5. https://pubs.aip.org/aip/jcp/article-abstract/152/14/144107/197853/The-Molpro-quantum-chemistry-package?redirectedFrom=fulltext

Last update by Milán SZŐRI: 2026-02-18