Merge branch 'main' of github.com:grimme-lab/ORCA4wB97X-3c

README.md

@@ -1,8 +1,8 @@
 # ORCA4wB97X-3c
-This is a Fortran script for setting up a ωB97X-3c calculation with ORCA.
+This is a Fortran script for setting up a ωB97X-3c calculation with ORCA5.0.3.
 
 ### Release version (recommended)
-The use of the release binary is recommended. The binary has to be added to a location belonging to your `$PATH` variable.
+The use of the release binary [`o4wb3c`] is recommended. The binary has to be added to a location belonging to your `$PATH` variable.
 
 ### Building with Fortran package Manager
 You can use the Fortran Package Manager (https://github.com/fortran-lang/fpm) to build the project.
@@ -13,15 +13,18 @@ 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 other usual formats (see mctc-lib for possible formats).
+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` in your `$HOME` or you specify an individual location of the files.
+- `.basis_vDZP` and `.ecp` in your `$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 usage:
+Example use cases:
 
 ```
-o4wb3c --struc ch4.xyz
+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`.