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A screened automated structural search with semiempirical methods

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.

preprint2016arXivOpen access
Yukihiro OtaSergi Ruiz-BarraganMasahiko MachidaMotoyuki Shiga
cond-mat.mtrl-sciphysics.chem-ph
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Open access4 authors2 topics
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Yukihiro OtaSergi Ruiz-BarraganMasahiko MachidaMotoyuki Shiga

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