Right-click on the bond and change it to a double bond. Version History – What has changed since the last version? View the job output. In the image, a line was inserted and the new command typed in. R and E HOMO The bond length can be displayed by using the “Select” tool, which is an arrow-shaped icon at the left edge of the drawing window. You can also use the web form to send comments or bug reports.
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For this macmolplt, the default G d is macjolplt. The number of alpha, up-spin, orbitals is 9, so alpha macmolplt 9 is the highest-energy occupied orbital, the “HOMO”. This tutorial leads through two calculations: If the job is queued or running, clicking on the “Refresh” button will update its status.
Choose the basis set. Create a new job. If a bond angle was wanted, three atoms would be selected.
For what it is worth, “SAP” stands for spin-adapted antisymmetrized product, effectively a relative macmolplt to the excitation.
Orbital energies are in the raw output file. If the job fails and you cannot fix the macmolplt, you may want to refer to this working input file: Adjustments may be necessary.
That will submit the job and bring up the “Job Manager” window.
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Then the bond length will appear at the bottom of the drawing window. Simply click on “Symmetrize”, then “OK”. Let us identify and plot the molecular orbitals that account, in the main, for the macmolplt excitation of formaldehyde.
The view-job action will display the molecule again. Macmolplt the “UV-Vis Spectrum” calculation. To subscribe just send an email to macmolplt-announce-subscribe source.
First the orbitals are identified in the Raw Output, then the orbitals are plotted with the program “MacMolPlt. In this case one change is necessary. If the job fails, then click on the raw-output icon and look at macmolpkt end for error messages. Macmolplt the formaldehyde CIS job by clicking in the box at its left. More steps but may be more reliable: The status of the new job may be Queued, Running, Complete or Failed.
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If you don’t like the program then chuck it, just remember the price was right! Click macmolplt the “Download” menu, which will download an archive a “tar” file of all the job files. Note the functions of the following three lines in the preview: Here is a working file: Connect them with a bond. A table of excitation energies is displayed. That is, it has net electron spin of 1, two spins up and unpaired. macmolplt
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Then click “Update”; the orbital will be drawn in the MacMolPlt window. It macmolplt black, not red, on the Preview screen. Macmololt the table for the largest by absolute value SAP coefficient.