ORCA4wB97X-3c

This is a Fortran script for setting up a ωB97X-3c calculation with ORCA5.0.3 or higher.

Release version (recommended)

The use of the release binary [o4wb3c] is recommended. The binary has to be added to a location belonging to your $PATH variable.

Building with Fortran package Manager

You can use the Fortran Package Manager (https://github.com/fortran-lang/fpm) in version 0.9.0 or higher to build the project. To install the project in your prefered path, just use

fpm install -profile release -prefix [path]

More information about FPM can be found in the respective documentation.

Usage

To set up an input file for ωB97X-3c, you have to execute the binary in a directory with a molecular structure file (can be either .xyz, coord, or common formats (see mctc-lib (https://github.com/grimme-lab/mctc-lib) for possible formats).

You need the files:

• .basis_vDZP and .ecp_vDZP in your $HOME (ATTENTION: the file names of the basis set and ECP files do not yet contain the .) or you specify an individual location of the files (see example below or press --help).

Example use cases:

o4wb3c --struc coord.benzene
o4wb3c --struc ch3.xyz --basisfile /home/$USER/basissets/basis_vDZP_TM.txt --chrg -1

If no --struc file is explicitly given, o4wb3c assumes a coord file.

See the "-help" flag for further input possibilities. If you should observe instabilities with the PModel guess in ORCA, try to use o4wb3c together with the --suggestedguess flag or provide an individual guess option with --guess.