ORCA is a general-purpose quantum chemistry package that is free of charge for academic users. The Project and Download Website can be found at ORCA Forum. The current version is 5.0.4.

The current prerequisites that I have used were OpenMPI-4.1.1 and System GNU which is 8.5.

Unless I have missed something, the packages of ORCA-5.0.4 has been split into 3 different packages which you have to untar and combine together

• orca_5_0_4_linux_x86-64_openmpi411_part1
• orca_5_0_4_linux_x86-64_openmpi411_part2
• orca_5_0_4_linux_x86-64_openmpi411_part3

How do I untar the packages?

The first thing is to untar all the packages separately first. Assuming you are untarring at the /usr/local/

$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part1.tar.xz
$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part2.tar.xz
$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part3.tar.xz

How do I do with all the untarred packages?

Copy all the untar files into /usr/local/orca-5.0.4.

cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part1/* .
cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part2/* .
cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part3/* .

How to Compile OpenMPI-4.1.1?

Although the Compiling OpenMPI-4.1.5 for ROCEv2 with GNU-8.5 is of a higher version of OpenMPI, the principle and parameters can still be used.

How do I Put them Together?

If you are not using the Module Environment, you can consider installing. For more information do take a look at Installing Environment Modules on Rocky Linux 8.5. All you need to do is then is to load the additional module such as OpenMPI as a prerequisites. Alternatively, you can set the PATH, LD_LIBRARY_PATH of OpenMPI something like this.

export OPENMPI_HOME=/usr/local/openmpi-4.1.1
export PATH=$PATH:$OPENMPI_HOME/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$OPENMPI_HOME/lib:$OPENMPI_HOME/lib64
export MANPATH=$MANPATH:$OPENMPI_HOME/share
export PATH=$PATH:/usr/local/orca-5.0.4

If you are using without Module Environment, you may want to

orca $INPUT > $OUTPUT

References:

1. Installing ORCA