Volume 23: Pages 153-199, 2010

Total bond energies of exact classical solutions of molecules generated by MILLSIAN 1.0 compared to those computed using modern 3–21 G and 6–31 G^* basis sets

R. L. Mills ¹, B. Holverstott ¹, B. Good ¹, N. Hogle ¹, A. Makwana ¹

¹Millsian, Inc., 493 Old Trenton Road, Cranbury, New Jersey 08512, USA

Mills solved the structure of the bound electron using classical laws and subsequently developed a unification theory based on those laws called the grand unified theory of classical physics (GUTCP) with results that match observations for the basic phenomena of physics and chemistry from the scale of the quarks to cosmos. MILLSIAN 1.0 is a program comprising molecular modeling applications of GUTCP, solving atomic and molecular structures based on applying the classical laws of physics, (Newton’s and Maxwell’s laws) to the atomic scale. The functional groups of all major classes of chemical bonding including those involved in most organic molecules have been solved exactly in closed-form solutions. 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 structure and calculate physical characteristics of almost any molecule of any length and complexity. Even complex proteins and DNA (the molecules that encode genetic information) can be solved in real-time interactively on a personal computer. By contrast, previous software based on traditional quantum methods must resort to approximations and run on powerful computers for even the simplest systems. The energies of exact classical solutions of molecules generated by MILLSIAN 1.0 and those from a modern quantum mechanics-based program, SPARTAN’s precomputed database using 3–21 G and 6–31 G^* basis sets at the Hartree–Fock level of theory, were compared to experimental values. The MILLSIAN results were consistently within an average relative deviation of about 0.1% of the experimental values. In contrast, the 3–21 G and 6–31 G^* results deviated over a wide range of relative error, typically being >30%–150% with a large percentage of catastrophic failures, depending on functional group type and basis set.

Keywords: Classical Physics, Molecular Modeling, Functional Groups, Organic Molecules, Biomolecules

Received: January 27, 2009; Accepted: January 15, 2010; Published Online: March 3, 2010