In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation,\r\nreaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.
%0 Journal Article
%1 Schwilk2015
%A Schwilk, Max
%A Usvyat, Denis
%A Werner, Hans Joachim
%D 2015
%J J. Chem. Phys.
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 12
%P 121102
%R 10.1063/1.4916316
%T Communication: Improved pair approximations in local coupled-cluster methods
%U http://dx.doi.org/10.1063/1.4916316
%V 142
%X In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation,\r\nreaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.
@article{Schwilk2015,
abstract = {In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation,\r\nreaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.},
added-at = {2019-03-01T15:49:36.000+0100},
author = {Schwilk, Max and Usvyat, Denis and Werner, Hans Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2f2cff0eb144de28ed8a53b18acc740ac/theochem},
doi = {10.1063/1.4916316},
interhash = {3093df8eeaeabad0a21af756acca28ff},
intrahash = {f2cff0eb144de28ed8a53b18acc740ac},
issn = {00219606},
journal = {J. Chem. Phys.},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
month = mar,
number = 12,
pages = 121102,
pmid = {25833558},
timestamp = {2019-03-01T14:49:36.000+0100},
title = {{Communication: Improved pair approximations in local coupled-cluster methods}},
url = {http://dx.doi.org/10.1063/1.4916316},
volume = 142,
year = 2015
}
