Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
bobbypaton authored Sep 26, 2018
1 parent d761d78 commit 2d81097
Showing 1 changed file with 0 additions and 1 deletion.
1 change: 0 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,6 @@ python -m goodvibes [-q grimme/truhlar] [-f cutoff_freq] [-t temperature] [-c co
* the `--spc` option can be used to obtain single point energy corrected values. For multi-step jobs in which a frequency calculation is followed by an additional (e.g. single point energy) calculation, the energy is taken from the final job and all thermal corrections are taken from the frequency calculation. Alternatively, the energy can be taken from an additional file.
* The `--xyz` option will write all Cartesian coordinates to an xyz file.
* the `--imag` option will print any imaginary frequencies (in wavenumbers) for each structure. Presently, all are reported. The hard-coded variable im_freq_cutoff can be edited to change this. To generate new input files (i.e. if this is an undesirable imaginary frequency) see [pyQRC](https://github.com/bobbypaton/pyQRC)
* the `--imag` option will print any imaginary frequencies (in wavenumbers) for each structure. Presently, all are reported. The hard-coded variable im_freq_cutoff can be edited to change this.
* the `--cpu` option will add up all of the CPU time across all files (including single point calculations if requested).

#### Example 1: a Grimme-type quasi-harmonic correction with a (Grimme type) cut-off of 100 cm<sup>-1</sup>
Expand Down

0 comments on commit 2d81097

Please sign in to comment.