For the investigation of molecular systems with electronic ground states exhibiting multi-reference character, a spin-flip (SF) version of the algebraic diagrammatic construction (ADC) scheme for the polarization propagator up to third order perturbation theory (SF-ADC(3)) is derived via the intermediate state representation and implemented into our existing ADC computer program adcman. The accuracy of these new SF-ADC(n) approaches is tested on typical situations, in which the ground state acquires multi-reference character, like bond breaking of H2 and HF, the torsional motion of ethylene, and the excited states of rectangular and square-planar cyclobutadiene. Overall, the results of SF-ADC(n) reveal an accurate description of these systems in comparison with standard multi-reference methods. Thus, the spin-flip versions of ADC are easy-to-use methods for the calculation of “few-reference” systems, which possess a stable single-reference triplet ground state.
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28 September 2015
Research Article|
September 28 2015
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
Daniel Lefrancois;
Daniel Lefrancois
Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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Michael Wormit;
Michael Wormit
Interdisciplinary Center for Scientific Computing,
Ruprecht-Karls University
, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany
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Andreas Dreuw
Andreas Dreuw
a)
Interdisciplinary 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. 143, 124107 (2015)
Article history
Received:
November 29 2014
Accepted:
September 13 2015
Citation
Daniel Lefrancois, Michael Wormit, Andreas Dreuw; Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz. J. Chem. Phys. 28 September 2015; 143 (12): 124107. https://doi.org/10.1063/1.4931653
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