A screened automated structural search with semiempirical methods
Yukihiro Ota, Sergi Ruiz-Barragan, Masahiko Machida, Motoyuki Shiga
TL;DR
This paper introduces an interface connecting automated chemical pathway search tools with semiempirical methods, enabling efficient screening and reoptimization of large molecular systems, demonstrated on ion adsorption on cellulose.
Contribution
It presents a novel two-step structural search method combining semiempirical screening with ab initio reoptimization, improving efficiency for large molecular systems.
Findings
Efficient screening of ion adsorption on cellulose
Successful integration of GRRM with MOPAC for structural search
Computational efficiency demonstrated for large systems
Abstract
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.
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