Quantum Chemistry Visualization using AVS

Molecular modeling is widespread in a variety of federal, industrial and academic laboratories. Graphical interfaces have become the rule, yet quantum chemistry visualization lags far behind other modeling even though quantum calculations account for almost half of the cpu cycles used. In order to address this need, DASGroup will develop a hardware independent graphical user interface based on Application Visualization System (AVS) for the analysis of quantum mechanical calculations of molecular properties. This GUI will be capable of property calculations, visualization, real time manipulation, and animation of results produced by the Gaussian and MOPAC series of programs. DASGroup will compile a computer searchable calculable properties data base for Gaussian and MOPAC, prepare a feasibility study and timetable for converting MOPAC completely into AVS for real time control and visualization of semiempirical calculations, and will demonstrate the visualization and animation of between 1 and 5 calculated molecular properties. DASGroup's ultimate goal is to design and implement MOPAC-AVS, an interactive real time visualization version of MOPAC, and a fully functional molecular modeling graphical user interface for Gaussian, MOPAC, and other quantum codes.