화학공학소재연구정보센터
Chemical Physics Letters, Vol.608, 249-254, 2014
Convergence of attenuated second order Moller-Plesset perturbation theory towards the complete basis set limit
Attenuated second order Moller-Plesset theory (MP2) is parameterized for noncovalent interactions using basis sets that range as high as augmented triple (T) and quadruple (Q) zeta with T -> Q extrapolation towards the complete basis set (CBS) limit. By comparing training and testing performance as a function of basis set size, the effectiveness of attenuation as a function of basis set can be assessed. While attenuated MP2 with T -> Q extrapolation improves systematically over MP2, there are at most small improvements over attenuated MP2 in the aug-cc-pVTZ basis. Augmented functions are crucial for the success of attenuated MP2. (C) 2014 Elsevier B.V. All rights reserved.