DALTON...

Overview

The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory. Any published work arising from use of one of the programs must acknowledge that by a proper reference.

The website of the Dalton quantum chemistry program can be found here.

How to use

To use Dalton, load the dalton module with the command

 $ module load dalton/2020

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

Here is an example of running a Dalton input deck under the PBS queueing system.

The jobscript is called dalton_job.sh and will run a job with input decks input.dal and input.mol on 4 CPUS, requiring 4 GiB of memory, and 20 GiB of scratch for integrals and temporary files.

Not all jobs will run in parallel. Please check the manual.

#!/bin/bash
 
#PBS -l ncpus=4
#PBS -l walltime=24:00:00
#PBS -l mem=4Gb
#PBS -l jobfs=20gb
#PBS -l wd
 
# Load module, always specify version number.
module load dalton/2020
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
dalton -N $PBS_NCPUS -o output input

To submit the job to the PBS queueing system, issue the command

$ qsub dalton_job.sh

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How to use

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali