Conical Intersections

17 Nov 2015 by

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

17 Nov 2015 by

This graph shows the calculated Franck-Condon spectrum data from Gaussian after running a Franck-Condon calculation and manually...

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Theoretical Background

16 Nov 2015 by

The final chapter of Exploring Chemistry provides a detailed introduction to the fundamental physics and approximation method used in...

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PES Scan: Changing Spin State

16 Nov 2015 by

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...

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Approximations

16 Nov 2015 by

Electronic structure theory is based on applying the fundamental laws of quantum mechanics to atoms and molecules in order to predict...

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Wide Range of Elements

16 Nov 2015 by

  Exploring Chemistry includes examples from many different parts of the periodic table. Its examples include organic compounds,...

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