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Cover Image, Volume 33, Issue 27
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23132
Subject(s) - cover (algebra) , rounding , computer science , metric (unit) , combinatorics , algorithm , mathematics , engineering , mechanical engineering , operations management , operating system
XO stands for the extended ONIOM method, which allows overlapping layers and can be applied to problems that require a high‐level calculation not only for the active site of a partial system, but also for the entire system. A metric called “force‐error test” was introduced to guide the design of the appropriate XO model by Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu on page 2142 . As shown on the cover, force errors (dark blue) are mainly distributed along the alpha‐1,4 linkages if this cooperativity of hydrogen‐bonds is broken during the fragmentation. Adding a “Hat” patch can greatly reduce the force errors, which guarantees a good description of the fully optimized geometry, total energy, and vibrational spectra of the whole system.