ORCA

Overview

The main code we use for molecular DFT calculations is  ORCA . It is a free-to-use code for academics that can be obtained by making an account on the ORCA forum.

Resources

The primary resource for using ORCA is the  official ORCA manual . It is very thorough. Of course, the manual is also very large. For simple step-by-step examples, refer to the  ORCA tutorial .

Usage

Della

module load nvhpc/24.5
module load openmpi/nvhpc-24.5/4.1.6
/scratch/gpfs/ROSENGROUP/software/orca_6_0_1_linux_x86-64_shared_openmpi416_avx2/orca orca.inp > orca.out

Tiger

module load openmpi/gcc/4.1.6
/scratch/gpfs/ROSENGROUP/software/orca_6_0_1_linux_x86-64_shared_openmpi416_avx2/orca orca.inp > orca.out