From 2d810977b7a9a47c46ac3c9a23d3172d5f9adda5 Mon Sep 17 00:00:00 2001 From: Paton Lab Date: Tue, 25 Sep 2018 22:52:22 -0600 Subject: [PATCH] Update README.md --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index 95ca343..7e3bcf5 100644 --- a/README.md +++ b/README.md @@ -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-1