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Install ORCA 5.0.4 on Gentoo

Note: This guide describes how to install ORCA 5.0.4 on a Gentoo Linux system. This process involves installing OpenMPI with the Fortran use flag enabled and configuring ORCA for use.

Reference: This guide is inspired by Zhe Wang's original installation instructions available here.

Contents

  1. Download necessary packages
  2. Install OpenMPI
  3. Install ORCA 5.0.4

1. Download necessary packages

  1. Download the ORCA package from the ORCA homepage. For this guide, we use the dynamically linked version named orca_5_0_4_linux_x86-64_shared_openmpi.tar.xz.

2. Install OpenMPI

To enable parallel running of ORCA, OpenMPI needs to be installed with the Fortran use flag.

  1. Ensure the fortran USE flag is enabled in your /etc/portage/package.use:
echo "sys-cluster/openmpi fortran" | sudo tee -a /etc/portage/package.use/openmpi
  1. Open a terminal and execute the following command to install OpenMPI:
sudo emerge --ask openmpi

3. Install ORCA 5.0.4

  1. Unzip the ORCA install file:
tar -Jxvf orca_5_0_4_linux_x86-64_shared_openmpi.tar.xz
  1. Rename the ORCA folder (default name is too long):
mv ./orca_5_0_4_linux_x86-64_shared_openmpi ./orca504
  1. Add the following environment variables to ~/.bash_profile:
export PATH=/home/thaison/orca504:$PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/thaison/orca504
alias orca='/home/thaison/orca504/orca'
  1. Source the ~/.bash_profile to apply the changes:
source ~/.bash_profile
  1. Verify the ORCA installation by running:
orca

If ORCA starts without issues, the installation is successful.

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