Journal or Book Title
Journal of Physical Chemistry A
The ability to perform geometry optimizations on large molecular systems is desirable for both closed- and open-shell species. In this work, the restricted open-shell Hartree–Fock (ROHF) gradients for the fragment molecular orbital (FMO) method are presented. The accuracy of the gradients is tested, and the ability of the method to reproduce adiabatic excitation energies is also investigated. Timing comparisons between the FMO method and full ab initio calculations are also performed, demonstrating the efficiency of the FMO method in modeling large open-shell systems.
American Chemical Society
Pruitt, Spencer; Fedorov, Dmitri G.; and Gordon, Mark S., "Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method" (2012). Chemistry Publications. 570.