화학공학소재연구정보센터
Chemical Physics Letters, Vol.684, 423-426, 2017
On the opposite-spin to same-spin ratio of absolute and interaction MP2 correlation energy in parameter-free spin-opposite-scaled double hybrids
In this report, applicability of the two types of opposite-spin to same-spin ratio of second-order Moller-Plesset correlation energy, namely the ratio of opposite-spin to same-spin of the absolute correlation energy and the most recently proposed ratio of opposite-spin to same-spin of the interaction correlation energy, in spin-opposite-scaled parameter-free double-hybrid density functionals has been evaluated. Considering the interaction energies and hydrogen transfer barrier heights benchmark sets and comparing various functionals, it is shown that using the ratio related to the absolute correlation energy in double-hybrid calculations provides lower deviations than that of the same ratio for the interaction correlation energy. (C) 2017 Elsevier B.V. All rights reserved.