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Gaussview/Gaussian Guide and Exercise Manual

Gaussview/Gaussian Guide and Exercise Manual Introduction In this Manual some of the principal features of the Gaussview and Gaussian programs are highlighted to enable the student to start working productively with both programs. The examples/descriptions are inevitably brief and do not aim to be a comprehensive Guide . Experience in using the programs and consulting the manuals supplied with them is the only means of achieving proficiency. It is hoped that this training Manual plus the accompanying exercises will help ease the initial learning curve. Each workshop, with exercises, should take approximately 3-4 hours to complete. Workshop 1. Gaussview/Gaussian principal features and a sample building Exercise and calculation Gaussian calculations are best prepared using the Gaussview interface. Gaussview allow you to build the required molecule on your screen and using menu pull-dowms you can load the file into the Gaussian program for execution. After the Gaussian run has completed you can view the completed.

An orbital energy level diagram is produced and the occupied 1-21 in this case and unoccupied orbitals are presented. The HOMO is molecular orbital 21 and the LUMO is molecular orbital 22. To get an electron density surface for any orbital simply click on the orbital or combination of orbitals and highlight them. This is shown for the HOMO and LUMO

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