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

• Published in: Journal of computational chemistry Vol. 39; no. 4; pp. 233 - 251
• Main Authors: Maeda, Satoshi, Harabuchi, Yu, Takagi, Makito, Saita, Kenichiro, Suzuki, Kimichi, Ichino, Tomoya, Sumiya, Yosuke, Sugiyama, Kanami, Ono, Yuriko
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 05.02.2018; John Wiley and Sons Inc
• Subjects: Algorithms; Automation; Computational chemistry; Deformation; Electron states; intrinsic reaction coordinate; nonadiabatic transition; potential energy surface; QM/MM; Quantum mechanics; Software and Updates; transition state; intrinsic reaction coordinate; QM/MM; nonadiabatic transition; transition state; potential energy surface
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.25106

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. The full functionality of the AFIR method is becoming available in the 2017 version of GRRM program (GRRM17). AFIR is an automated reaction path search method developed since 2010. All the three algorithms, MC‐, SC‐, and DS‐AFIR, are available in GRRM17. Its implementation and performances in some simple examples are reported. AFIR in GRRM17 would be a powerful tool to explore unknown chemical structures and reaction pathways by quantum chemical calculations.