Fragmentation method for approximate ab intio calculation of large molecules

Geometrical optimization and vibrational spectroscopy

The generalized energy-based fragmentation (GEBF) approach (Li, Li, and Jiang, J. Phys. Chem. A 2007, 111, 2193) is extended for geometry optimizations and vibrational spectra calculations of general large molecules or clusters. (J. Phys. Chem. A, 112, 10864, 2008; Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, pp. 182-210.)