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Pair natural orbitals in explicitly correlated second‐order møller–plesset theory
Author(s) -
Tew David P.,
Hättig Christof
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24098
Subject(s) - orthogonality , møller–plesset perturbation theory , atomic orbital , perturbation theory (quantum mechanics) , simple (philosophy) , representation (politics) , truncation (statistics) , computational chemistry , space (punctuation) , chemistry , physics , mathematics , quantum mechanics , computer science , geometry , electron , philosophy , epistemology , politics , political science , law , statistics , operating system
An improved formulation of pair natural orbital (PNO)–based explicitly correlated Møller–Plesset second‐order perturbation theory is presented. Increased efficiency has been achieved by modifying the representation of the strong orthogonality projector used in the evaluation of the F12 intermediates. We demonstrate two simple relationships between the truncation errors arising from PNOs in the virtual space and those arising from the PNOs in the strong orthogonality operators. This permits robust error control through a single parameter.