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 (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.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry