A Screened automated structural search with semiempirical methods

Ota, Yukihiro; Ruiz-Barragan, S.*; Machida, Masahiko; Shiga, Motoyuki

Chemical Physics Letters, 648, p.119 - 123, 2016/03

https://doi.org/10.1016/j.cplett.2016.02.013

We developed an interface program between a program suite for an automated search of chemical reaction pathways, GRRM, and a program package of semiempirical methods, MOPAC. A two-step structural search is proposed as an application of this interface program. A screening test is first performed by semiempirical calculations. Subsequently, a reoptimization procedure is done by ab initio or density functional calculations. We apply this approach to ion adsorption on cellulose. The computational efficiency is also shown for a GRRM search. The interface program is suitable for the structural search of large molecular systems for which semiempirical methods are applicable.