Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes.
作者： Piotr S Żuchowski , Rafał Podeszwa , Robert Moszyński , Bogumił Jeziorski , Krzysztof Szalewicz
DOI: 10.1063/1.2968556
关键词:
摘要: We present an implementation of symmetry-adapted perturbation theory (SAPT) to interactions high-spin open-shell monomers forming dimers. The monomer spin-orbitals used in the expressions for electrostatic and exchange contributions interaction energy are obtained from density functional using a spin-restricted formulation Kohn-Sham (ROKS) method. dispersion induction energies expressed through density-density response functions predicted by time-dependent ROKS theory. method was applied several systems: NH...He, CN...Ne, H2O...HO2, NH...NH. It provides accuracy comparable that best previously available methods such as coupled-cluster with single, double, noniterative triple excitations, RCCSD(T), significantly reduced computational cost.
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