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"Sometimes quantum calculations are not correct, and sometimes you see things you don't expect," he says. The researchers themselves hope the technique will lead to engineering designer orbitals for molecule-sized machinery.

That's why better methods have been devised:

BlackLight has formed a wholly-owned subsidiary company, Millsian, Inc., dedicated to developing the molecular modeling applications of classical physics (CP), solving atomic and molecular structures based on applying the classical laws of physics, (Newton's and Maxwell's Laws) to the atomic scale. The set of individual bonds between two atoms apiece of a molecule are known as the functional groups. The functional groups (Table 1) of essentially all major classes of chemical bonding including those involved in most organic molecules have been solved in analytical form. By using these functional groups as building blocks, or independent units, a potentially infinite number of molecules can be solved. As a result, Millsian software can visualize the exact three-dimensional physical structure, calculate physical characteristics of a boundless number of molecules of any length and complexity, and facilitate the engineering of new pharmaceuticals and materials at the molecular level. The results obtained in real-time match the experimental values typically to the limit of measurement."

See MILLSIAN 2.0: A molecular modeling software for structures, charge distributions, and energetics of biomolecules in Phys. Essays 24, 200 (2011); doi:10.4006/1.3567145 (13 pages)