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Comparison of one‐parameter and linearly scaled one‐parameter double‐hybrid density functionals for noncovalent interactions
Author(s) -
Yu Feng,
Fu LingXiao
Publication year - 2016
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.25151
Subject(s) - non covalent interactions , physics , dispersion (optics) , statistical physics , benchmark (surveying) , chemistry , molecular physics , quantum mechanics , molecule , hydrogen bond , geodesy , geography
We have compared the performances of the one‐parameter and linearly scaled one‐parameter double‐hybrid density functionals (1DH‐DFs and LS1DH‐DFs) for noncovalent interactions. The only one parameter related to the Hartree–Fock (HF) exchange for each of the tested 1DH‐DFs and LS1DH‐DFs has been fitted with the well‐designed S66 database. The obtained DHDFs are dubbed as 1DH‐PBE‐NC, LS1DH‐PBE‐NC, 1DH‐TPSS‐NC, LS1DH‐TPSS‐NC, 1DH‐PWB95‐NC, and LS1DH‐PWB95‐NC, where “NC” denotes noncovalent interactions. With a specific combination of exchange and correlation functionals, the dependent parameters related to the nonlocal second‐order perturbative energies are nearly identical for the 1DH and LS1DH models. According to our benchmark computations against the S66, S22B, NCCE31, ADIM6, and L7 databases, we suggest that the 1DH‐PWB95‐NC and LS1DH‐PWB95‐NC functionals are much more suitable for evaluating noncovalent interaction energies. Unlike the versatile DHDFs with dispersion corrections for general purpose, our optimized 1DH‐DFs and LS1DH‐DFs only aim at noncovalent interactions. © 2016 Wiley Periodicals, Inc.