GAUSSIAN SOFTWARE
Introduction Gaussian is a general purpose ab initio electronic structure package that is capable of computing energies, geometries, vibrational frequencies, transition states, reaction paths, excited states and a variety of properties based on various uncorrelated and correlated wave functions. Gaussian is used by chemists, chemical engineers, biochemists, physicists and others for research in established and emerging areas of chemical interest. There are two versions of Gaussian:
and Gaussview (version 5.0.9) installed at SERC.
Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as shortlived intermediates and transition structures.
Several reserach groups from various departments in our Institute use Gaussian package for doing advanced electronic structure theory calculations. These calculations can be used for predicting various properties of atoms, molecules, radicals, ions, weakly and strongly bound complexes, etc. Other groups use Gaussain to calculate the equillibrium structure and infrared and Raman frequencies and intensities. Some use it to calculate enthalpies of formation of various chemical species. It is especially useful if experimental data are not available. Enthalpy of reactions can be determined. Transition states connecting the reactant and product are extremely difficult for direct experimental investigations. Gaussian is also used by several groups for calculating the structure and energies of transition states. It enables one to calculate the rate of a chemical reaction which can be compared with experimental measurements for improved understanding. Theoretical calculations by Gaussian are used for detailed understanding of chemical bonding as well. Vendor : Gaussian Inc. Supplier : Gaussian Inc. License
Availability of Gaussian at SERC : Gaussian 03 This can be invoked on SGIAltix, IBMRegatta and IBMP720 cluster. The software can be used only through batch jobs using loadleveler on regatta and P720 cluster and PBS on altix servers. These machines support both parallel and serial G03 jobs. Gaussian 09 Currently G09 is installed. This can be invoked on Tyrone,Tesla and Dell Clusters. The software can be used only through batch jobs using Torque on Tyrone Cluster and PBS on Tesla and Dell Cluster. These machines support only parallel jobs.
Software documentation: The following documentation is available in the SERC library.
Report Problems to: For any problems with respect to Gaussian software, contact helpdesk@serc.iisc.ernet.in or System Administrators in Room no. 317(Regatta & IBM P720 cluster) / 109(Altix, Tyrone Cluster,Tesla Cluster and Dell Cluster).
