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A multistate local coupled cluster CC2 response method based on the Laplace transform
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Image of FIG. 1.
FIG. 1.

Structures of the phenothiazine-isoalloxazine dyad, the pyrene-phenothiazine-isoalloxazine triad, the BICH, and the complex of the photoproduct of the latter . The first two strucures were taken from Ref. 14, the last two were optimized in the course of the present work at the level of local MP2 employing the aug-cc-pVDZ basis set.

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FIG. 2.

Ratios (local vs canonical) of the number of unique elements of object as defined in Eqs. (21) and (22) for the individual converged eigenstates, (a) for the cc-pVDZ basis, and (b) for the aug-cc-pVDZ basis.

Image of FIG. 3.
FIG. 3.

Deviations (in eV) of calculated LT-DF-LCC2 excitation energies involving three and five Laplace quadrature points from corresponding reference values involving eight quadrature points. Except explicitly stated otherwise, the cc-pVDZ basis was used.


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Table I.

Excitation energies in eV for different molecules and excited states. For the local calculations, the deviations from the related canonical reference values are given (except explicitly stated otherwise). The labels BP and BP-LT stand for DF-LCC2 and LT-DF-LCC2 results employing BP domains, LD-LT for LT-DF-LCC2 results employing Laplace domains.

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Table II.

Timings (in seconds) for dyad and triad (Laplace domains) [6 CPUs, Intel(R) Xeon(R) CPU E5462 at 2.80 GHz].


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A multistate local coupled cluster CC2 response method based on the Laplace transform