Developments and applications of ABINIT-MP software based on the fragment molecular orbital method

In this chapter we describe the development of ABINIT-MP code by which the fragment molecular orbital (FMO) calculations of HF, MP2, and CIS levels of theory are available in an efficiently parallelized fashion. We also present a variety of practical applications such as the virtual screening for estrogen receptor (ER) and the evaluation of excitation energy for photoactive yellow protein (PYP).