DGauss
Density functional theory quantum mechanics

• Features
• Brochure (Requires Adobe Acrobat)

New in Version 4.1

• Significantly Improved Performance on all Platforms
• Runs on Windows NT®
• Interfaces to CAChe® Desktop Chemistry Products
• Enhanced NMR Performance

DGauss Overview

DGauss is a high-accuracy, high-performance computational chemistry package that uses density functional theory to predict molecular structures, properties and energetics. It offers:

• High Speed. DGauss can be more than 10 times faster than Hartree-Fock programs.
• High Accuracy. DGauss predicts energies, structures and properties significantly more reliably than semi-empirical methods; it approaches MP2 in accuracy.
• Broad Applicability. DGauss works for organic, inorganic and organometallic compounds.

DGauss runs on a variety of high-performance computing platforms, including Windows NT workstations, and SGI and IBM UNIX workstations, and has been highly optimized to take maximum advantage of multi-processor systems. See Performance Comparisons.

DGauss accurately models metal compounds, such as metallo-enzymes and organometallics. Using DGauss to predict structures, energies, and electronic properties of metal containing compounds, scientists can elucidate catalytic mechanisms and accelerate the design of novel catalysts.

DGauss can be applied to very large molecular systems with relatively low cost. Even calculations with over one hundred atoms or thousands of basis functions are possible. Performance scales well on multiprocessor systems, as shown in the table in Performance Comparisons. By studying larger systems, scientists can create more realistic models and attack more complex processes, all important considerations when attempting to produce results that must be comparable to experimental results.

DGauss calculations of activation energies and analytic second derivatives permit analysis of reaction mechanisms by providing accurate location and characterization of transition states. Performance can be up to 50 times faster than other methods. Using this knowledge, scientists can understand reaction rates and engineer reactions to obtain more desirable results.

IR and NMR Spectra IR spectra predictions are typically within 5% of experiment. In addition, DGauss computes NMR absolute shielding constants using IGLO and LORG methods.

Experimental chemists can use DGauss with CAChe, the desktop chemistry package for Macintosh and Windows, to obtain increased model accuracy and additional capabilities.