Orca¶
Orca is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties.
Orca is available as a module on Apocrita.
Usage¶
To run the default installed version of Orca, simply load the orca
module:
$ module load orca
Usage:
orca <input-file> > <out-file>
For usage documentation, click here.
Example job¶
Serial job¶
Here is an example job running on 1 core and 1GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load orca
orca mywater.inp > mywater.out