Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions

作者：Yu Feng^*

来源：Journal of Physical Chemistry A, 2014, 118(17): 3175-3182.

DOI：10.1021/jp5005506

We have optimized two double-hybrid density functionals (DHDFs) within the frameworks of B2PLYP and mPW2-PLYP against the S22B database. These two functionals are denoted as B2NC-PLYP and mPW2NC-PLYP, where "NC" represents noncovalent interaction. The DHDFs of B2NC-PLYP and mPW2NC-PLYP are optimized free of dispersion and counterpoise corrections with triple-zeta quality basis sets. Combined with the aug-cc-pVTZ basis set, these two functionals are further assessed with the S66 database. According to our computations, both the B2NC-PLYP and mPW2NC-PLYP functionals seem to be competent for investigating noncovalent interactions. Note that the triple-zeta quality basis sets with adequate polarization and diffuse functions should be employed for practical applications. However, different exchange and correlation functionals may be selected and/or modified to reduce the amount of the Fock-exchange in the future.

• 出版日期2014-5-1
• 单位西安工业大学