Conformational Searching with ...
In Example 4.8 of Exploring Chemistry with Electronic Structure Methods (beginning on p.164), we predict the NMR chemical shifts with...
read moreMore About Conformational Aver...
Conformational searching is a technique that attempts to locate, for a given molecule, all of the possible distinct potential energy...
read moreUpdated Results Table for Exer...
The results given in the text on page 191 are for the B3LYP method rather than for APFD. Here is an updated table incorporating the...
read moreTypographical Errors
The following typographical errors may cause confusion for some readers: The basis set used for Example 4.7 is 6-311G(2d,p) not...
read moreLocating the Energy in CASSCF ...
The discussion on page 384 text incorrectly identifies the location of the predicted CASSCF total energy within the Gaussian output....
read moreConical Intersections
Exploring Chemistry includes a detailed introduction to the CASSCF features in Gaussian. The graphic on the left above illustrates...
read more
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 more
PES 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 more