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Note on the calculation of analytical Hessians in the zeroth‐order regular approximation (ZORA)
Author(s) -
van Lenthe J. H.,
van Lingen J. N. J.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21047
Subject(s) - zeroth law of thermodynamics , order (exchange) , chemistry , computational chemistry , yield (engineering) , quantum , quantum mechanics , physics , thermodynamics , finance , economics
Abstract The previously proposed atomic zeroth‐order regular approximation (ZORA) approach, which was shown to eliminate the gauge dependent effect on gradients and to be remarkably accurate for geometry optimizations, is tested for the calculation of analytical second derivatives. It is shown that the resulting analytic second derivatives are indeed exact within this approximation. The method proves to yield frequencies that are remarkably close to the experimental frequency for uranium hexafluoride but less satisfactory for the gold dimer. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006