WebMO help for CHEM3625 rev2

At this point you may perform the computational

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Unformatted text preview: Mechanics” will add hydrogen atoms to the structure appropriately and adjust the structure to a reasonable starting point for further computational work). At this point you may perform the computational experiment. Click the right ­pointing arrow below the structure editor. You will likely see a pop ­up message asking you if you would like to “Continue without symmetrization?”. Click OK to move to the next step. You will now be in a screen titled “Configure Gaussian Job Options”. This is where you will set up the parameters of the computational experiment. For AM1 optimizations, you will name the experiment appropriately (always do this – the default name is the chemical formula of the structure you are analyzing and renaming the file will help keep your folder organized and will allow you to quickly find the job you need when looking at all of the jobs you have performed), you will select “Geometry Optimization” from the “Calculation” drop ­down menu, and you will select “AM1” from the “Theory” drop ­down menu. None of the structures that you will analyze are charged, so the “Charge” text box should contain a “0”. (If it does not contain a “0”, you should go back and check your structure – which is probably incorrectly drawn. You may return to the structure editor by clicking the “Build Molecule” link located on the left side of the page). For neutral, closed ­shell species the “Multiplicity” should be a singlet. For radicals (such as the ones you are asked to calculate in question #8 of the handout), the “Multiplicity” should be a doublet. Do not change anything else...
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This note was uploaded on 01/26/2014 for the course CHEM 3625 taught by Professor Mrjohnson during the Spring '08 term at Virginia Tech.

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