Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit

Matthew B Goldey,Martin Head-Gordon

doi:10.1016/j.cplett.2014.05.092

Convergence of attenuated second order Møller–Plesset perturbation theory towards the complete basis set limit

Matthew B Goldey, Martin Head-Gordon

https://doi.org/10.1016/j.cplett.2014.05.092

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Journal: Chemical Physics Letters	Publication Date: Jun 11, 2014
Citations: 6

Affiliation: Center for Theoretical Biological Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory

#Complete Basis Set Limit #Basis Set + Show 8 more

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Abstract

Attenuated second order Møller–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.

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