Journal or Book Title
Journal of Chemical Theory and Computation
Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demonstrated. These tests also demonstrate its utility in providing an efficient means to model large open-shell systems.
American Chemical Society
Pruitt, Spencer; Fedorov, Dmitri G.; Kitaura, Kazuo; and Gordon, Mark S., "Open-Shell Formulation of the Fragment Molecular Orbital Method" (2010). Chemistry Publications. 524.