Joseph W. Ochterski, Ph.D. April 19, 2000 The purpose of this paper is to explain how various thermochemical values are computed in Gaussian. The paper documents what equations are used to calculate the quantities, but doesn’t explain them in great detail, so a...
Joseph W. Ochterski, Ph.D. help@gaussian.com October 29, 1999 Minor updates: 17 June 2018, 20 August 2020 Get PDF file of this paper (you may need to Right-Click this link to download it). Abstract One of the most commonly asked questions about Gaussian is...
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,...
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...
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...
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...
