Comparing NMR Methods in ChemDraw and Gaussian

By James R. Cheeseman and Æleen Frisch Introduction NMR chemical shifts are an important tool in characterizing molecular systems and structures. Accordingly, predicting NMR spectra is an essential feature of computational chemistry software. In this article,...

Using Gaussian to Teach Physical Chemistry

One of the most important goals of a physical chemistry course is getting students to understand the relationship between a substances molecular structure and its physical properties. Laboratory experiments and exercises can serve an important role in conveying this...

Using the CI-Singles Method to Model Excited States of Highly Symmetric Molecules

Technical Note: Gaussian’s Configuration Interaction with single excitations method (CI-Singles) enables it to compute excited state energies and gradients. This method may be used to predict excited state structures, UV/visible spectra, adiabatic excitation...

Transition State Optimizations with Opt=QST2

Technical Note: The Synchronous Transit-Guided Quasi-Newton (STQN) Method, developed by H. B. Schlegel and coworkers [Peng93], uses a linear synchronous transit or quadratic synchronous transit approach to get closer to the quadratic region around the transition state...

Creating UV/Visible Plots from the Results of Excited States Calculations

This technical note discusses the procedure for transforming the UV/Visible numeric data computed by Gaussian into plots that are similar to what is observed experimentally. It is designed for people who want to understand how GaussView generates its UV/Visible plots...

White Papers and Technical Notes

Creating UV/Visible Plots from the Results of Excited States Calculations Modeling Antiferromagnetic Coupling in Gaussian Transition State Optimizations with Opt=QST2 Using the CI-Singles Method to Model Excited States of Highly Symmetric Molecules Using Gaussian to...