You can choose to extract harmonic or anharmonic data if it exists in the file. IR-HWHM effects the size of the gaussian peak, do not change this value unless you know what you are doing. Step size is the frequency of data points, default is one data point per wavenumber.
Gaussian software suite how to#
Options are rather straightforward where the user can choose to move all unique files to a sub directory and supress files that have the same name.Įxtract the thermochemical data of files found in the directory.Ĭhoose if you want to extract the data of jobs that finished successfully or also extract from failed files.Ĭhoose how to sort the data in the files, default is by filenameĬhoose to show the relative energies based off the lowest sort files by value, disabled when filename selected.Įxtract a gaussian spectrum based off the frequency data found in the log files provided.
Simple tool to pull HF or MP2 energies from log file. Files are looped through by filename, ensure filenames are organized by energy such that you do not discard low energy structures in favour of high energy structures.If it is above the threshold provided the structure is discarded. Percent Similarity is how similar two structures must be to be considered for parsing.A csv file containing filenames in the first column can now be specified if files should be sorted in an order other than alphabetical/numerical (i.e by energy).A tool for determining unique structures in a directory.Prone to errors when encountering special characters, has been disabled for the time being, use an alternative such as.A simple tool for renaming file quickly, not very complex, options are explained on the tab.See above for explanation of rwf,scr, and chk options.īulk Rename Files (Temporarily disabled): Used to read gaussian log files and create input files, the new files are written to a sub folder. You can select to keep the footer information already present in the input file, i.e connectivity, and append new footer data after this chunk (append) or overwrite the data. This is generally additional basis set information grabbed from Write these files to a directory in your /Scratch/$username/X (where X is chk, rwf, or scr) if that is supported.įooter info is anything you want appened below the xyz coordinates.In the same directory and then deleted once the job finishes (same and nosave).Write these files to the same directory that the input is submitted in (same).gjf files in a directory, the new inputs are written to a sub folder as to not overwrite orginal files.įor rwf, scr, and chk options you can select to run with the following options:
Gaussian software suite update#
Will prompt for immediate update after installation, this is expected behaviour.
Gaussian software suite install#
Python Prerequisites, will prompt for install on first launch. You do not need to make an account to install the software, just continue hitting next to install it. Requires that you have github for desktop installed. A suite of tools coded for python versions 3.6+ for analyzing gaussian input and output files.
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