Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

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 resp...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-01, Vol.138 (4), p.044107-044107
Main Authors: Krauter, Caroline M, Pernpointner, Markus, Dreuw, Andreas
Format: Article
Language:English
Subjects:
Algebra
Approximation
Computational efficiency
Construction
Excitation
Formalism
Mathematical analysis
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4776675