diff --git a/README.md b/README.md index d29ff92..f52a02a 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,5 @@ # 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 [`o4wb3c`] is recommended. The binary has to be added to a location belonging to your `$PATH` variable. @@ -16,7 +16,7 @@ More information about FPM can be found in the respective documentation. To set up an input file for ωB97X-3c, you have to execute the binary in a directory with a molecular structure file (can be either .xyz, coord, or common formats (see `mctc-lib` (https://github.com/grimme-lab/mctc-lib) for possible formats). You need the files: -- `basis_vDZP` and `ecp` in your `$HOME` or you specify an individual location of the files (see example below). +- `.basis_vDZP` and `.ecp` in your `$HOME` (ATTENTION: the file names of the basis set and ECP files do not yet contain the (`.`) or you specify an individual location of the files (see example below or press `--help`). Example use cases: @@ -27,3 +27,4 @@ o4wb3c --struc ch3.xyz --basisfile /home/$USER/basissets/basis_vDZP_TM.txt --chr 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`.