Graphics display individual molecules

Visualization of the OMAP is useful to judge the additional information introduced as each new compound is added (Fig. 3.32). Computationally, it is much more efficient to treat the set of noncongeneric compounds simultaneously (111,399), as we shall see, but reassuring when identical results are obtained if one uses the sequential procedure introducing each molecule in turn, where intermediate results may be visually verified. The use of computer graphics to confirm intermediate processing of data in convenient display modes becomes increasingly more important as the individual computations and numbers of molecules under consideration increase. 

There have been numerous studies of the effects of different methods and different basis sets. General studies covering a wide range of molecules of special note relevant to this study are those by B. Johnson et al. [1] and B. Ma et al. [2], although the former does not include one of the methods used extensively in this study. Many papers study these effects for single molecules individually or for single types of molecule. The effects of basis sets/methods on small hydride molecules were considered many years ago and displayed in a graphical manner... 

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