ORCA with piM06-2X functionals

Building with Apptainer

Download ORCA 5.0.4 orca_5_0_4_linux_x86-64_shared_openmpi411.tar.xz

Use the following procedure with (replace PROCS_NUMBER_FOR_PARALLEL_BUILD with your value) :

apptainer build --build-arg NPJ=PROCS_NUMBER_FOR_PARALLEL_BUILD inj_orca.sif inj_orca.def

Usage

piM06-2X

cp piM06-2X/0066987/* .
apptainer run inj_orca.sif orca piM06-2X-DL.inp > piM06-2X-DL.out

piM06-2X-DL

cp piM06-2X-DL/0933013/* .
apptainer run inj_orca.sif orca piM06-2X-DL.inp > piM06-2X-DL.out

FILE ORGANIZATION

Figures/	Directory containing R plots
piM06-2X-DL/	Directory containing piM06-2X-DL parameters for ORCA
piM06-2X/	Directory containing piM06-2X parameters for ORCA
README.md	The readme file providing an overview of the repository
inj_orca.def	Configuration file for the Apptainer with ORCA quantum chemistry program
libxc.patch	Patch file for the Libxc library
piM06-2X-DL.inp	ORCA input file example for the piM06-2X-DL calculation
piM06-2X.inp	ORCA input file example for the piM06-2X calculation