BIOVIA MATERIALS STUDIOGAUSSIAN INTERFACEDATASHEET

The BIOVIA Materials Studio Gaussian Interface® 03 is an
intuitive graphical interface for accessing Gaussian’s broad
range of ab initio modeling methods, including Hartree-Fock,
Density Functional Theory (DFT) and sophisticated electroncorrelated methods like MP2, CCSD , and G3. The interface
helps streamline and enhance your modeling workflows
by making it easy for you to set up Gaussian calculations,analyze graphical results, and even exchange molecularstructures and properties (including atomic charges andHessians) between Gaussian’s ab initio programs and theforce field, semi-empirical, and statistical programs contained
within the BIOVIA Materials Studio modeling and simulation
environment.

GAUSSIAN—FROM FAST/APPROXIMATE TOADVANCED/ACCURATE QM METHODS
Researchers working in the chemicals, pharmaceutical, andmaterials science fields may be tasked with a number ofchallenging goals, such as developing more efficient catalysts,
improving manufacturing processes, or simply gaining abetter understanding of molecules, reactions and fundamental
processes. Using modeling to explore these challenging problems
requires a range of approaches—from fast, approximate methods
to highly advanced and accurate techniques.
BIOVIA Materials Studio Gaussian Interface helps you meetyour goals by providing a broad range of ab initio capabilities
and performing calculations efficiently and reliably, freeing you
to choose an approach that provides the most accurate results
possible, or one that balances computational cost with accuracy.
As stated on BIOVIA Materials Studio Gaussian Interface,Inc.’s website (www.gaussian.com/home.htm), “Startingfrom the basic laws of quantum mechanics, BIOVIA MaterialsStudio Gaussian Interface predicts the energies, molecularstructures, and vibrational frequencies of molecular systems,
along with numerous molecular properties derived from thesebasic 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 short-lived intermediates
and transition structures.”

STREAMLINE YOUR WORKFLOWS WITH AN
EASY-TO-USE INTERFACEThe BIOVIA Materials Studio Gaussian Interface 03 is part ofthe BIOVIA Materials Studio software environment, a suiteof modeling and simulation tools for studying chemicals
and materials, including crystal structure and crystallization
processes, polymer properties, catalysis, and structure-activity
relationships. All BIOVIA Materials Studio tools are accessible
via an intuitive, user-friendly interface that complies withWindows® standards, ensuring that even new users can employ
the programs with confidence. For example, the core BIOVIA
Materials Studio product—BIOVIA Materials Studio Visualizer—
offers a wide range of model building and visualization toolsthat allow you to rapidly construct models of your systems
of interest and easily run advanced QM calculations. Afterbuilding or reading in a structure, you can control the level oftheory, basis set, and convergence options from easy-to-use
dialogs, as shown in Figures 1 and 2.

Figure 1: The Setup tabof the BIOVIA Materials
Studio User Interface toGaussian lets you specify
a number of input
parameters. Here avariety of basis sets aredisplayed.

Figure 2: The BIOVIA
Materials Studio UserInterface to Gaussian
makes it easy to request
a number of numeric andvolumetric properties,
such as electron density.
This image shows how
you can control theresolution used forvolumetric rendering.

A COLLABORATIVE EFFORT—GAUSSIAN AND BIOVIABIOVIA Materials Studio’s flexible client-server architecturemeans that calculations can be run on servers located anywhereon your network. Results are returned to your PC, where they
may be displayed and analyzed. You can easily produce highquality graphics of molecular structures, molecular orbitals,
electrostatic potentials, or charge densities, as illustrated inFigure 3. Structures, graphs, and other data produced from theBIOVIA Materials Studio Interface to BIOVIA Materials StudioGaussian Interface can be instantly exchanged with otherPC applications, helping you share results with colleagues oranalyze results using spreadsheets and other packages. Gone
are the days of transferring files by hand, editing Cartesian
coordinates, and running from the command line.

The BIOVIA Materials Studio Gaussian Interface represents acollaborative effort by Gaussian and BIOVIA. The powerful andflexible BIOVIA Materials Studio Gaussian Interface 03 program
is available from Gaussian, Inc., while BIOVIA distributes thegraphical user interface as part of its BIOVIA Materials Studiomodeling and simulation environment.

BIOVIA MATERIALS STUDIO GAUSSIAN INTERFACECAPABILITIES EXPOSED IN THE
BIOVIA MATERIALS STUDIO INTERFACE
A number of BIOVIA Materials Studio Gaussian Interface
capabilities are available via the BIOVIA Materials Studio User
Interface, as detailed below. Please refer to the Gaussian, Inc.
website (www.gaussian.com) for a complete list of BIOVIA
Materials Studio Gaussian Interface server program capabilities.

Calculation Tasks• Calculation of total energy• Geometry minimizationMethods• DFT (including SVWN, x-Alpha, BLYP, B3LYP, B3PW91,PBEPBE, BB95, BP86)• MP2, MP4, CID, CISD, QCISD, QCISD(T), CCD, CCSD, CCSD(T),• BD, BD(T), G1, G2, G3, CBS-4M, CBS-QB3

Basis Sets
Figure 3: The BIOVIA Materials Studio Gaussian Interface lets you
display volumetric properties. Shown here clockwise from theupper left are: 1) charge density of H2CO colored by electrostatic
potential; 2) LUMO of benzene; 3) translucent charge density ofH2NCO colored by electrostatic potential; 4) convergence ofenergy and forces for a geometry optimization.

TAKE YOUR MODELING PROJECTS BEYOND QM
As a fully integrated component within the BIOVIA Materials
Studio environment, the BIOVIA Materials Studio GaussianInterface lets you exchange data between Gaussian programs
and other BIOVIA Materials Studio modules, making it possible
for you to use a single UI to perform sophisticated modelingprojects that incorporate force fields, semi-empirical, ab initio,
and statistical methods. You can, for example, compute atomic
charges with Gaussian, assign them to force fields like BIOVIAMaterials Studio COMPASS, and explore the structure of organic
crystals with BIOVIA Materials Studio Polymorph Predictor.

• Split valence: STO-3G, 3-21G, 4-31G, 6-21G, 6-31G, 6-311G• Huzinaga-Dunning: D95 D95V
• Correlation consistent: cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z,cc-pV6Z• Plus diffuse and polarization functions

Job Control Options• Specify server machine• Halt jobs on remote server via BIOVIA Materials StudioVisualizer• Automatic upload of input files and download of output files

Properties• Electron density• Electrostatics• Vibrational frequency• NMR Molecular susceptibilities and Spin-spin coupling• Population analysis
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
Dassault Systèmes, the 3DEXPERIENCE Company, provides business and people with virtual universes to imagine sustainable innovations. Its world-leading
solutions transform the way products are designed, produced, and supported. Dassault Systèmes’ collaborative solutions foster social innovation, expanding
possibilities for the virtual world to improve the real world. The group brings value to over 170,000 customers of all sizes in all industries in more than 140
countries. For more information, visit www.3ds.com.

Dassault Systèmes Corporate
Dassault Systèmes
175 Wyman Street
Waltham, Massachusetts
02451-1223
USA

BIOVIA Corporate Americas
BIOVIA
5005 Wateridge Vista Drive,
San Diego, CA
92121
USA

BIOVIA Corporate Europe
BIOVIA
334 Cambridge Science Park,Cambridge CB4 0WN
England

DS-8012-0914©2014 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks
or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval.

IMPROVE ANALYSIS AND COLLABORATIONWITH QUALITY GRAPHICS