Conical Intersections
Exploring Chemistry includes a detailed introduction to the CASSCF features in Gaussian. The graphic on the left above illustrates...
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Excited States
This graph shows the calculated Franck-Condon spectrum data from Gaussian after running a Franck-Condon calculation and manually...
read moreTheoretical Background
The final chapter of Exploring Chemistry provides a detailed introduction to the fundamental physics and approximation method used in...
read morePES Scan: Changing Spin State
This graphic is a Potential Energy Surface Scan for 2,6-Pyridyne. The X-axis of this graph is the C-C bond (Å), and the scan itself...
read moreApproximations
Electronic structure theory is based on applying the fundamental laws of quantum mechanics to atoms and molecules in order to predict...
read moreWide Range of Elements
Exploring Chemistry includes examples from many different parts of the periodic table. Its examples include organic compounds,...
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