OpenMolcas...

Overview

OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2.

More information is available at the gitlab: https://gitlab.com/Molcas/OpenMolcas

How to use

First you need to decide on the version of the software you want to use. Use

$ module avail OpenMolcas

to check what versions are available. We normally recommend using the latest version available. For example, to load the 19.11 version of OpenMolcas use

$ module load OpenMolcas/19.11

For more details on using modules see our software applications guide.

Here is an example of a parallel OpenMolcas job run under PBS on Gadi. The example pbs job script molcas_pbs uses 48CPUs, with 10 hours of walltime, and 180 GiB of memory.

#!/bin/bash
 
#PBS -l ncpus=48
#PBS -l mem=180GB
#PBS -l walltime=10:00:00
#PBS -l jobfs=100GB
#PBS -l wd
 
# Load modules, always specify version number.
module load OpanMolcas/19.11
module load python3/3.7.4
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
pymolcas -np $PBS_NCPUS input > output

To submit the job to the queuing system:

$ qsub molcas_pbs

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How to use

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali