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Cover Image, Volume 34, Issue 8
Publication year - 2013
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.23258
Subject(s) - cover (algebra) , citation , image (mathematics) , volume (thermodynamics) , computer science , point (geometry) , combinatorics , information retrieval , physics , artificial intelligence , mathematics , world wide web , geometry , quantum mechanics , engineering , mechanical engineering
A new approach (PICVib) to compute selected vibrational frequencies at high levels or of large systems is presented by Marcus V. P. dos Santos, Eduardo C. Aguiar, João Bosco P. da Silva, and Ricardo L. Longo on page 611 . The image illustrates this approach applied to the water dimer where the green circles represent the selected vibration and the arrows the harmonically displaced structures along the corresponding normal mode. Only single‐point calculations are used to accurately predict the vibrational frequency. Thus, high level methods, including coupled‐cluster, can be employed and large systems can be viably treated, as represented in the background by many interacting molecules.