NPAC Technical Report SCCS-774

Some Issues of Reducibility and Equivalence in Feedforward Neural Networks

Saleh Elmohammed

Submitted August 1 1996


Abstract

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. Semiempirical Hamiltonians are used in the electronic part of the calculation to obtain molecular orbital, the heat of formation and its derivative with respect to molecular geometry. The computation time increases rapidly as the numbers of molecules increased. Parallelizing MOPAC on distributed computing systems will improve the computation time in low costs. Molecular geometries was described by atoms coordinates in text. 3-D look AVS graphic molecular geometries will give the users of MOPAC a better image of molecular structures.


PostScript version of the paper