Replace the "#" in the command with the number of cores desired to be utilized for the calculation. Submit the calculation to Gaussian with the following command: >submit–g16 –n # –q ibl In order to submit a job, you must fill GaussView. Submission of the Gaussian input file. Go back to your terminal window with Triton signed in. Ignore this–we will be submitting through the cluster queueing software.ĥ. Submit the file to Gaussian through GaussView –you will immediately get a window describing an error with the input file. This will be phenol without solvation (gaseous phase), so now hit "Submit." Save the Gaussian input file.
In this case, each calculation will take approximately 10 minutes to run with the level of theory and basis sets chosen. Note: The lowest level of theory and basis sets necessary should be utilized when running calculations to reduce the expense of them. The basis set chosen for this calculation is pretty robust. Under "Method", select "Ground State" "DFT." "Default Spin" "B3LYP." This is the level of theory for the calculation. It is important to always optimize first prior to running a frequency calculation. Under "Job Type" select "Opt+Freq" to optimize the geometry of the molecule and then calculate energy values of interest. Right click and select "Calculate" then "Gaussian Calculation Setup." Optimization and Frequency Calculations in the gas phase. Now set up a calculation with the built phenol. Select "Edit" and "Clean" to clean up the structure – this will perform a short geometry optimization.Ĥ. Click on any hydrogen atom of the ring to substitute one of the hydrogens for a hydroxyl group. Select the oxygen fragment on the far right. Select "Element Fragment" which should pull up a periodic table. Now, right click again and select "Builder". Right click anywhere on the blue window and select "Builder." Click "Ring fragment." Right click, select "Builder" again, and then click "Fragment" and select benzene. Construct your molecule of interest in the blue window (which should initially be blank): Note: you will likely get an error that says, "failed to locate Gaussian scratch directory." Ignore this error by simply hitting the "X". Open GaussView with the following command: >gv
Start up a session of Gaussian with the following command: >module load gaussian/g16 See SCS Clusters >ssh –YC a directory for this tutorial: >mkdir calculate-pka-tutorialĬhange your directory to the new directory you just made: >cd calculate-pka-tutorial If connecting outside of campus, connect to the VPN first.
#Gaussian software tutorial windows
Starting up. Open Windows PowerShell (or Terminal) window. Personal computer: xserver (MobaXTerm for a Windows) or Terminal (Mac).Ģ. Please see the appendix for further information regarding the basis of these calculations, which are based on Chem. Outline: we will use the SCS computer cluster, Lop, to perform Gaussian calculations and GaussView to construct phenol and calculate its pKa in water. University of Illinois at Urbana-Champaign Updated/reviewed February 7, 2022.ĭepartment of Chemistry, School of Chemical Sciences, Users are expected to have a foundation in Unix/Linux (see Linux primer tutorial).ĭetermining the pKa of Simple Molecules Using Gaussian 2016Įdition 1, September 16, 2019. This is a tutorial designed to introduce users to calculating pKa values of simple molecules utilizing Gaussian 16.
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