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.
@article{arxiv.1602.03174,
title = {A screened automated structural search with semiempirical methods},
author = {Yukihiro Ota and Sergi Ruiz-Barragan and Masahiko Machida and Motoyuki Shiga},
journal= {arXiv preprint arXiv:1602.03174},
year = {2016}
}