ABSTRACT
Semiempirical molecular orbital (SEMO) methods have been used widely in computational studies [1,2]. Various reviews [3-6] describe the underlying theory, the different variations of SEMO methods, and their numerical results. Semiempirical approaches normally originate within the same conceptual framework as ab initio methods, but they overlook minor integrals to increase the speed of the calculations. The mistakes arising from them are compensated by empirical parameters that are introduced into the outstanding integrals and standardized against reliable experimental or theoretical reference data. This approach is successful if the semiempirical model keeps the essential physics and chemistry that describe the behavior of the process.
