SpecPredictGen

Creates ORCA input files for predicting vibronic spectra

Usage

1. Put the folder containing all your molecule files in the SpecPredictGen folder (optional)

2. Edit SpecPredictGen.conf, fill [paths] in like so:

moleculeName = MoleculeName # Molecule Name, required
moleculeFolder = .\MoleculeName # Where to output .inp files, when left blank, defaults to the value of moleculeName in the `SpecPredictGen` folder
coordsFile = .\MoleculeName\MoleculeName.xyz # where your xyz file is located, when left blank, defaults to {moleculeName}.xyz in your molecule folder
hessFileName = MoleculeName_gs.hess # Name of .hess file to target, defaults to {moleculeName}_gs.hess

3. Edit all other fields as needed.

4. Run SpecPredictGen.py, the generated files will be created in the moleculeFolder

SpecToSheet Usage

After generating your .spectrum files, will create a .csv out of the data

1. Fill out [paths] like so:

moleculeName = MoleculeName #Put the name of the file before the _sX, for example, for Caffeine_s1.spectrum, put "Caffeine" 
moleculeFolder = .\MoleculeName # Insert the Path to the folder with the .spectrum files in it.

2. Edit [vars] as needed

3. Run SpecToSheet.py, the generated file will be output as MoleculeName.csv in the moleculeFolder

License

MIT