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 moreIn Example 4.8 of Exploring Chemistry with Electronic Structure Methods (beginning on p.164), we predict the NMR chemical shifts with...
read moreConformational searching is a technique that attempts to locate, for a given molecule, all of the possible distinct potential energy...
read moreThe 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 moreThe following typographical errors may cause confusion for some readers: The basis set used for Example 4.7 is 6-311G(2d,p) not...
read moreThe discussion on page 384 text incorrectly identifies the location of the predicted CASSCF total energy within the Gaussian output....
read moreExploring Chemistry includes a detailed introduction to the CASSCF features in Gaussian. The graphic on the left above illustrates...
read moreThis graph shows the calculated Franck-Condon spectrum data from Gaussian after running a Franck-Condon calculation and manually...
read moreThe final chapter of Exploring Chemistry provides a detailed introduction to the fundamental physics and approximation method used in...
read moreThis 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 moreElectronic structure theory is based on applying the fundamental laws of quantum mechanics to atoms and molecules in order to predict...
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