We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed. We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.
%0 Journal Article
%1 publ9363550
%A Shiozaki, Toru
%A Werner, Hans Joachim
%D 2013
%J Mol. Phys.
%K werner configuration methods,multireference perturbation correlation,internal theoretische CASPT2,F12,MRCI,explicit contraction,multireference stuttgart chemie from:alexanderdenzel interaction,multireference theochem theory
%N 5
%P 607–630
%R 10.1080/00268976.2013.779393
%T Multireference explicitly correlated F12 theories
%U http://dx.doi.org/10.1080/00268976.2013.779393
%V 111
%X We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed. We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.
@article{publ9363550,
abstract = {We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed. We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size. The applicability of the multireference F12 theories is the same as that of their non-F12 counterpart, and therefore it is a computational tool with predictive accuracy for complicated electronic structures with strong correlation. A comparison with the earlier developments by others is also discussed.},
added-at = {2019-03-01T15:49:44.000+0100},
author = {Shiozaki, Toru and Werner, Hans Joachim},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2d3c8729b7aec393cc0384553c036cd9e/theochem},
doi = {10.1080/00268976.2013.779393},
interhash = {aeff246735ef5bcf02d483ec39f5108d},
intrahash = {d3c8729b7aec393cc0384553c036cd9e},
issn = {00268976},
journal = {Mol. Phys.},
keywords = {werner configuration methods,multireference perturbation correlation,internal theoretische CASPT2,F12,MRCI,explicit contraction,multireference stuttgart chemie from:alexanderdenzel interaction,multireference theochem theory},
number = 5,
pages = {607–630},
timestamp = {2019-03-01T14:49:44.000+0100},
title = {{Multireference explicitly correlated F12 theories}},
url = {http://dx.doi.org/10.1080/00268976.2013.779393},
volume = 111,
year = 2013
}