An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems

Abstract

Abstract 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.