화학공학소재연구정보센터
Chemical Physics Letters, Vol.396, No.1-3, 10-15, 2004
An interesting property of the Perdew-Wang 91 density functional
The decomposition of the interaction energies is compared for fragment-based Density Functional Theory and Symmetry-Adapted Perturbation theory (SAPT). From a multitude of different functionals we obtain for hydrogen-bonded model systems a close numerical coincidence between the Pauli repulsion using the Perdew-Wang 91 functional and the correlated SAPT van der Waals terms (exchange repulsion and dispersion). (C) 2004 Elsevier B.V. All rights reserved.