Orca

Standard input file for geometry optimization

[Show/hide]

! PBE0 Def2-TZVPP tightOPT tightSCF SmallPrint defgrid3 Freq

%pal
nprocs 8
end

%output
PrintLevel
Huge
end

* xyz 1 2
Fe    -0.000001   -1.228676    0.000065
S     -1.742130    0.003240    0.000006
Fe     0.000001    1.224690   -0.000071
S      1.742129    0.003238    0.000005
*

Job script for sbatch at snellius

#!/bin/bash
#SBATCH --time=02:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=1
#SBATCH --partition=rome

module load 2023
module load 2024
module load ORCA/6.0.1-gompi-2024a-avx2
module load OpenMPI/4.1.5-GCC-12.3.0

/sw/arch/RHEL9/EB_production/2024/software/ORCA/6.0.1-gompi-2024a-avx2/bin/orca <inputfile> > <outputfile>