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Implementation and performance of the artificial force induced reaction method in the GRRM17 program
Author(s) -
Maeda Satoshi,
Harabuchi Yu,
Takagi Makito,
Saita Kenichiro,
Suzuki Kimichi,
Ichino Tomoya,
Sumiya Yosuke,
Sugiyama Kanami,
Ono Yuriko
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25106
Subject(s) - path (computing) , computer science , hypersurface , software , algorithm , degenerate energy levels , visualization , code (set theory) , source code , computational science , artificial intelligence , mathematics , physics , quantum mechanics , mathematical analysis , set (abstract data type) , programming language , operating system
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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