With the concept of scaled-opposite-spin (SOS), a pragmatic semi-empirical approximation has been introduced to the extended algebraic diagrammatic construction scheme of second order (ADC(2)-x) that leads to a significant saving in computational effort. The parameters included were fitted with respect to a benchmark set of electronically excited states in standard organic molecules that include some doubly-excited states, as well. Like the original, unscaled ADC(2)-x scheme it can be used to identify electronically excited states with high double excitation character, however at reduced computational cost. At the same time, it is possible to reduce the overestimation of doubly-excited configurations that is inherent to ADC(2)-x. Additionally, a scheme for the strict variant (ADC(2)-s) was derived directly from SOS-MP2 by application of the intermediate state formalism and compared to an existing version of SOS-ADC(2)-s.
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28 January 2013
Research Article|
January 25 2013
Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order
Caroline M. Krauter;
Caroline M. Krauter
a)
1Theoretical Chemistry,
Ruprecht-Karls University
, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
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Markus Pernpointner;
Markus Pernpointner
1Theoretical Chemistry,
Ruprecht-Karls University
, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
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Andreas Dreuw
Andreas Dreuw
2Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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a)
Electronic mail: [email protected].
J. Chem. Phys. 138, 044107 (2013)
Article history
Received:
November 02 2012
Accepted:
January 02 2013
Citation
Caroline M. Krauter, Markus Pernpointner, Andreas Dreuw; Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order. J. Chem. Phys. 28 January 2013; 138 (4): 044107. https://doi.org/10.1063/1.4776675
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