WebMO help for CHEM3625 rev2

For this job however you must the first line of the

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: golden color. This indicates that the scan is ready. Click the right ­pointing arrow below the window to proceed to the job option screen as before. Name your job and check that the other options are set correctly. Calculation” should be set to “Coordinate Scan”. Set “Theory” to “UFF Mechanics” if it is not already set correctly. Again, check your charge and multiplicity to be sure that they are appropriate. The default input file generated by WebMO is not correct for this type of job, so you must edit it. Click the “Preview” tab. Beneath the new window, click the “Generate” button. This will generate the text of the input file. WebMO feeds this file to the Gaussian software to start the job, and in most cases you do not need to worry about changing it. For this job, however, you must. The first line of the input file reads something like: #N UFF/6 ­31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity You must edit this. Place your cursor just between the parenthesis and “AddRedundant” and type “Small,” (please include the comma and add no spaces). The line should now read: #N UFF/6 ­31G(d) OPT(Small,AddRedundant) NOSYMMETRY Geom=Connectivity Click the right ­pointing arrow...
View Full Document

{[ snackBarMessage ]}

Ask a homework question - tutors are online