The closed‐shell coupled clustertheory restricted to single and double excitation operators (CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are made from localized molecular orbitals into subspaces (domains) of the local basis, which strongly reduces the number of amplitudes to be optimized. Furthermore, the correlation of distant electrons can be treated in a simplified way (e.g., by MP2) or entirely neglected. It is demonstrated for 20 molecules that the local correlation treatment recovers 98%–99% of the correlation energy obtained in the corresponding full CCSD calculation. Singles‐doubles configuration interac‐ tion (CISD), quadratic configuration interaction (QCISD), and Mo/ller–Plesset perturbation theory ［MP2, MP3, MP4(SDQ)］ are treated as special cases.
%0 Journal Article
%1 Hampel1996
%A Hampel, Claudia
%A Werner, Hans Joachim
%D 1996
%J J. Chem. Phys.
%K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem
%N 16
%P 6286–6297
%R 10.1063/1.471289
%T Local treatment of electron correlation in coupled cluster theory
%U http://dx.doi.org/10.1063/1.471289
%V 104
%X The closed‐shell coupled clustertheory restricted to single and double excitation operators (CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are made from localized molecular orbitals into subspaces (domains) of the local basis, which strongly reduces the number of amplitudes to be optimized. Furthermore, the correlation of distant electrons can be treated in a simplified way (e.g., by MP2) or entirely neglected. It is demonstrated for 20 molecules that the local correlation treatment recovers 98%–99% of the correlation energy obtained in the corresponding full CCSD calculation. Singles‐doubles configuration interac‐ tion (CISD), quadratic configuration interaction (QCISD), and Mo/ller–Plesset perturbation theory ［MP2, MP3, MP4(SDQ)］ are treated as special cases.
%@ doi:10.1063/1.3230604
@article{Hampel1996,
abstract = {The closed‐shell coupled clustertheory restricted to single and double excitation operators (CCSD) is formulated in a basis of nonorthogonal local correlation functions. Excitations are made from localized molecular orbitals into subspaces (domains) of the local basis, which strongly reduces the number of amplitudes to be optimized. Furthermore, the correlation of distant electrons can be treated in a simplified way (e.g., by MP2) or entirely neglected. It is demonstrated for 20 molecules that the local correlation treatment recovers 98%–99% of the correlation energy obtained in the corresponding full CCSD calculation. Singles‐doubles configuration interac‐ tion (CISD), quadratic configuration interaction (QCISD), and Mo/ller–Plesset perturbation theory ［MP2, MP3, MP4(SDQ)］ are treated as special cases.},
added-at = {2019-03-01T15:49:39.000+0100},
author = {Hampel, Claudia and Werner, Hans Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2fb554eb752e09137645cf07a533f8f1a/theochem},
doi = {10.1063/1.471289},
interhash = {65bc2b1a19892a971c25e0f4d09cff01},
intrahash = {fb554eb752e09137645cf07a533f8f1a},
isbn = {doi:10.1063/1.3230604},
issn = {00219606},
journal = {J. Chem. Phys.},
keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem},
month = apr,
number = 16,
pages = {6286–6297},
pmid = {19791857},
timestamp = {2019-03-01T14:49:39.000+0100},
title = {{Local treatment of electron correlation in coupled cluster theory}},
url = {http://dx.doi.org/10.1063/1.471289},
volume = 104,
year = 1996
}
