NPAC Technical Report SCCS-744
Parallelization of MOPAC
Tseng-Hui Lin, Tomasz Haupt, Geoffrey Fox
Submitted October 25 1995
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.