Research Guides: Software in Chem-Bio Library: Gaussian09

What is gaussian09?

Gaussian is a computer program used by chemists, chemical engineers, biochemists, physicists and other scientists. It utilizes fundamental laws of quantum mechanics to predict energies, molecular structures, spectroscopic data (NMR, IR, UV, etc) and much more advanced calculations. It is released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then and Gaussian09 is the latest version in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian09 is licensed for a wide variety of computer systems.

What is new in Gaussian09:

Gaussian09 offers new features and performance enhancements which will enable you to model molecular systems of increasing size, with more accuracy, under a broader range of real world conditions. Some of these features includes;

Model Reactions of Very Large Systems with ONIOM.
Study Excited States in the Gas Phase and in Solution.
Additional Spectra Prediction.
New and Enhanced Methods and Algorithms
Ease-of-Use Features.
Performance Improvements.

Advanced Calculations Using Gaussian09:

Comprehensive Investigations of Molecules and Reactions:

predict the structures of transition states, and verify that the located stationary points are in fact minima and transition states. You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure.

Predicting and Interpreting Spectra:

Gaussian09 can predict a variety of spectra including IR and Raman, NMR, UV/Visible, Vibrational circular dichroism (VCD), Raman optical activity (ROA), Electronic circular dichroism (ECD), Optical rotary dispersion (ORD), Hyperfine spectra (microwave spectroscopy), Franck-Condon, Herzberg-Teller and Franck-Condon/Herzberg-Teller analyses.

Explore Diverse Chemical Arenas:

Gaussian09 offers a variety of very accurate energy methods for predicting thermochemical quantities, Photochemistry and other Excited State Processes, and Solvent Effects can be taken into account when optimizing structures and predicting most molecular properties.

Follow the links below to get more information on capabilities, features and keywords of gaussian09.

What is GaussView?

GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces. GaussView is not integrated with the computational module of Gaussian, but rather is a front-end/back-end processor to aid in the use of Gaussian. GaussView provides three main benefits to Gaussian users.

1). GaussView offers you an advanced visualization facility.

2). GaussView makes it easy to set up many types of Gaussian calculations.

3). GaussView lets you examine the results of Gaussian calculations using a variety of graphical techniques.

GaussView 6 Features at a Glance

Need a Training?

Training materials offered by Gaussian Educational Website are given below.

Click Here to registration and find more information on workshops.

Contact Gaussian, Inc.

Contact Gaussian, Inc. to get more information.

Tel: 203-284-2501
Fax: 203-284-2521