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Added filenames in the instructions #12

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Apr 28, 2023
Merged

Added filenames in the instructions #12

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3e1e71a
Added filenames in the instructions
MatiasJJ Apr 27, 2023
859ae4d
added extra golden visualisation
MatiasJJ Apr 27, 2023
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9 changes: 9 additions & 0 deletions vib/README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,8 @@ frequently used to verify that a TS was really found.
wave function restart there and edit the input files (replace `TODO`):
* Fix coordinate and wavefunction restart filenames
* The initial density guess (`SCF_GUESS`) is made based on `RESTART`
* The wave-function file from earlier calculation (`WFN_NAME`) should be `enol-neb-BAND5-RESTART.wfn`
* Coordinates-file from earlier calculation (`XYZ_NAME`) should be `enol-neb-pos-Replica_nr_5-1.xyz`
* `RUN_TYPE` should be `VIBRATIONAL_ANALYSIS`

```bash
Expand All @@ -32,4 +34,11 @@ frequently used to verify that a TS was really found.
are there in total? Why?
* Hint: Think about degrees of freedom

Extra: Visualise the vibrations with Molden:

```bash
$ module load molden
$ molden enol-vib-VIBRATIONS-1.mol
```

**Continue the hands-on with [Part 3](../hybrid/README.md).**