Vectorized TOPO program for the theoretical simulation of molecular shape
Francisco Torrens, Enrique Ortı́, José Sánchez-Marín · Journal de Chimie Physique · 1991
The TOPO program for theoretical simulation of molecular shape is presented here. Molecular shape is characterized by a set of electrostatic and geometrical descriptors and topological indices including the fractal dimension of the accessible surface. An atom-atom analysis of all descriptors has been implemented. The program has been adapted for the realization of high-performance computing. Results are reported for porphine and phthalocyanine molecules.