Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji

doi:10.1002/tcr.201600043

Cited by 150 publications

(175 citation statements)

References 117 publications

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“…The relative energy and weight factors along the AFIR path are shown in Figure a, where the AFIR path approximate the IRC path as shown in our previous studies . In Figure a, the relative energy found by the MSM method was lower than that by conventional microiteration, showing that favorable surrounding structures changed along the AFIR path.…”

Section: Resultssupporting

confidence: 54%

“…In all three examples, the reaction‐center and surrounding parts were treated with B3LYP/def2‐SVPP theory or TIP3P/GAFF, respectively. The initial paths were obtained by the AFIR method, which induces structural deformation by applying either a positive or negative force between two or more defined fragments in a system. Although this method was developed to perform automated search of multiple reaction pathways, in this study, we use it to obtain a targeted path to compare the MSM method's performance with conventional microiteration for each path.…”

Section: Computational Detailsmentioning

confidence: 99%

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Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

2017

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We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of the geometrical microiteration technique. In conventional microiteration, the structure of the non-reaction-center (surrounding) part is optimized by fixing atoms in the reaction-center part before displacements of the reaction-center atoms. In this method, the surrounding part is described as the weighted sum of multiple surrounding structures that are independently optimized. Then, geometric displacements of the reaction-center atoms are performed in the mean field generated by the weighted sum of the surrounding parts. MSM was combined with the QM/MM-ONIOM method and applied to chemical reactions in aqueous solution or enzyme. In all three cases, MSM gave lower reaction energy profiles than the QM/MM-ONIOM-microiteration method over the entire reaction paths with comparable computational costs. © 2017 Wiley Periodicals, Inc.

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Section: Resultssupporting

confidence: 54%

Section: Computational Detailsmentioning

confidence: 99%

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

2017

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“…We have developed automated reaction path search methods . Among various automated reaction path search methods, the artificial force induced reaction (AFIR) method would be the one which has been applied most extensively to organic reactions . In addition, the anharmonic downward distortion following (ADDF) and AFIR methods are only methods that have been applied to automated exploration of MESX and MECI geometries, and only the AFIR method has been applied to practical systems consisting of more than 30 atoms.…”

Section: Introductionmentioning

confidence: 99%

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

et al. 2017

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This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC‐AFIR), single‐component algorithm (SC‐AFIR), and double‐sphere algorithm (DS‐AFIR), are available, where the MC‐AFIR was the only algorithm which has been available in the previous 2014 version. The MC‐AFIR does automated sampling of reaction pathways between two or more reactant molecules. The SC‐AFIR performs automated generation of global or semiglobal reaction path network. The DS‐AFIR finds a single path between given two structures. Exploration of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described. A code termed SAFIRE will also be available, as a visualization software for complicated reaction path networks. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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“…From these potential energy surface characterizations, one can qualitatively understand the mechanisms of a chemical reaction . Recently, automated reaction path searches using various computational algorithms are becoming useful tools, which enable identification of energetically important reaction pathways on the potential energy surface directly obtained from quantum chemistry calculations . For example, Maeda and Ohno have developed a powerful and automated scaled hypersphere search algorithm implemented in the GRRM (Global Reaction Route Mapping) computer code, which has been interfaced with various quantum chemistry software packages.…”

Section: Introductionmentioning

confidence: 99%

“…For example, Maeda and Ohno have developed a powerful and automated scaled hypersphere search algorithm implemented in the GRRM (Global Reaction Route Mapping) computer code, which has been interfaced with various quantum chemistry software packages. More recently, Maeda and Morokuma have developed the AFIR (Artificial Force Induced Reaction) method which can effectively convert the reaction path search problem into an energy minimization problem simply by adding artificial external forces to the original potential energy surface of the target reaction system . More recently, it should be mentioned that efficient reaction path search algorithms on the basis of string method, including the single‐ended growing string method and freezing string method, have also been developed .…”

Section: Introductionmentioning

confidence: 99%

Automated reaction path searches for spin‐forbidden reactions

Takayanagi

Nakatomi

2018

J Comput Chem

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Many catalytic and biomolecular reactions containing transition metals involve changes in the electronic spin state. These processes are referred to as "spin-forbidden" reactions within nonrelativistic quantum mechanics framework. To understand detailed reaction mechanisms of spin-forbidden reactions, one must characterize reaction pathways on potential energy surfaces with different spin states and then identify crossing points. Here we propose a practical computational scheme, where only the lowest mixed-spin eigenstate obtained from the diagonalization of the spin-coupled Hamiltonian matrix is used in reaction path search calculations. We applied this method to the FeO + H → Fe + H O, FeO + CH → Fe + CH OH, and Mn + OCS → MnS + CO reactions, for which crossings between the different spin states are known to play essential roles in the overall reaction kinetics. © 2018 Wiley Periodicals, Inc.

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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

Cited by 150 publications

References 117 publications

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

Implementation and performance of the artificial force induced reaction method in the GRRM17 program

Automated reaction path searches for spin‐forbidden reactions

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