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...

read more

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...

read more

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...

read more

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...

read more

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....

read more

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...

read more

Franck-Condon Analysis

17 Nov 2015 by

Model fluorescence & emission.

read more

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...

read more

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...

read more

Chem. in Interstellar Space

16 Nov 2015 by

Spectroscopy aids in interpreting astronomical objects.

read more

PDB Structures & ONIOM

16 Nov 2015 by

Detailed tutorial on creating Gaussian input from PDB files.

read more

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...

read more

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...

read more