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1. Prerequisite

Original paper of sobEDA/sobEDAw is J. Phys. Chem. A, 127, 7023 (2023) https://doi.org/10.1021/acs.jpca.3c04374. It is strongly suggested to read through it first to gain necessary knowledge on how to properly use these methods.

To use sobEDA.sh to perform sobEDA or sobEDAw analysis, your machine should satisfy the following requirements:

  • Bash shell: Commonly, a Linux system with Bash shell should be used, such as Rocky Linux. You may also use a virtual machine or WSL under Windows.
  • Multiwfn: Multiwfn (no older than the version updated on 2023-Jun-25) should have been installed. You can either install standard or noGUI version, the latter is easier to be installed in Linux environment because graphical libraries are not needed. Multiwfn can be downloaded freely at http://sobereva.com/multiwfn. Please check Section 2.1.2 of Multiwfn manual on how to install it under Linux.
  • Gaussian: Gaussian program (no older than G16 A.03) should be installed.
  • dos2unix command: Should be available in Linux. It can be easily installed (for example, using yum install dos2unix in CentOS and Rocky Linux).