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  • 1. Hodecker, M.
    et al.
    Rehn, Dirk Robert
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Norman, Patrick
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Dreuw, A.
    Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities2019In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 17, article id 174105Article in journal (Refereed)
    Abstract [en]

    The modification of the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator using ground-state coupled-cluster (CC) instead of Møller-Plesset (MP) amplitudes, referred to as CC-ADC, is extended to the calculation of molecular properties, in particular, dipole polarizabilities. Furthermore, in addition to CC with double excitations (CCD), CC with single and double excitations (CCSD) amplitudes can be used, also in the second-order transition moments of the ADC(3/2) method. In the second-order CC-ADC(2) variants, the MP correlation coefficients occurring in ADC are replaced by either CCD or CCSD amplitudes, while in the F/CC-ADC(2) and F/CC-ADC(3/2) variants, they are replaced only in the second-order modified transition moments. These newly implemented variants are used to calculate the static dipole polarizability of several small- to medium-sized molecules, and the results are compared to the ones obtained by full configuration interaction or experiment. It is shown that the results are consistently improved by the use of CC amplitudes, in particular, for aromatic systems such as benzene or pyridine, which have proven to be difficult cases for standard ADC approaches. In this case, the second-order CC-ADC(2) and F/CC-ADC(2) variants yield significantly better results than the standard third-order ADC(3/2) method, at a computational cost amounting to only about 1% of the latter.

  • 2.
    Rehn, Dirk Robert
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Dreuw, Andreas
    Norman, Patrick
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach2017In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 13, no 11, p. 5552-5559Article in journal (Refereed)
    Abstract [en]

    A scheme has been derived and implemented to gain computational access to the full electronic part of the Kramers-Heisenberg-Dirac (KHD) expression for resonant and nonresonant inelastic scattering amplitudes. Our implementation of this scheme is based on the complex polarization propagator in the algebraic diagrammatic construction (ADC) framework and within its intermediate state representation (ISR). The hierarchy of the second- and third-order ADC/ISR computational schemes known as ADC(2), ADC(2)-x, and ADC(3/2) is considered, and the calculated resonant inelastic X-ray scattering (RIXS) amplitudes and transition strengths for water are in excellent agreement with recent experimental data.

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