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.

Usage

To use Dalton, load the dalton module with the command

$ module load dalton/2020

See here for more information about modules.

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 processors requiring 4Gb of memory, and 20Gb of scratch area for integrals and temporary files.

#!/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/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

dalton -N $PBS_NCPUS -o output input

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

$ qsub dalton_job.sh