Conformational Searching with ...

23 Mar 2016 by

In Example 4.8 of Exploring Chemistry with Electronic Structure Methods (beginning on p.164), we predict the NMR chemical shifts with...

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More About Conformational Aver...

15 Jan 2016 by

Conformational searching is a technique that attempts to locate, for a given molecule, all of the possible distinct potential energy...

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Updated Results Table for Exer...

8 Jan 2016 by

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...

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Typographical Errors

8 Jan 2016 by

The following typographical errors may cause confusion for some readers: The basis set used for Example 4.7 is 6-311G(2d,p) not...

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Locating the Energy in CASSCF ...

8 Jan 2016 by

The discussion on page 384 text incorrectly identifies the location of the predicted CASSCF total energy within the Gaussian output....

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