The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (∼ 10–9 a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
This work was supported by a grant-in-aid from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan (No: 23245005) and by CREST, Japan Science and Technology Agency (JST). The calculations were performed on the Linux PC cluster in our laboratory at Kyushu University.
©2016 Walter de Gruyter Berlin/Boston