Gaussian Tip: Viewing AO Contributions to Molecular Orbitals

When considering molecular orbitals, it is often useful to examine the contributions of the individual atomic orbitals. Gaussian can provide this information as part of the population analysis. Specifically, orbital-by-orbital population analysis is requested with the...

Gaussian Tip: Defining Solvents for SMD Calculations

Gaussian offers many pre-defined solvents, which are specified as keywords to the SCRF=Solvent option. In order to specify a solvent not included in this set, it is generally only necessary to specify the value of its dielectric constant ε using additional...

GaussView Tip: Customizing the Toolbar

There are several ways to customize the toolbar based upon what will be most convenient for you. One of the most basic ways to customize this apparatus is through changing the icon sizes. You can accomplish this by going to File → Preferences → Icons, which...

GaussView Tip: Changing Directory

Many real life research projects involve running a large number of related Gaussian jobs, often in several phases. For example, you may optimize a group of molecules and then predict spectra for a subset of them. Organizing such a project typically involves keeping...

Prof. Benedetta Mennucci Awarded ERC Advanced Grant

We are very pleased to congratulate Gaussian collaborator Benedetta Mennucci, Professor of Chemistry at the Università di Pisa on being awarded an Advanced Grant by the European Research Council. Prof. Mennucci was one of only 11 Italian researchers, and the...

What is the Structure of FOX-7 Dimer?

by Æleen Frisch and Michael J. Frisch FOX-7 is an explosive compound first synthesized in 1998 [Ostmark98, Bemm98, Latypov98] by the Swedish National Defense Research Institute, now the Swedish Defense Research Agency (FOI). This compound is a result of the...