An implementation of a complex solver for the solution of the linear equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled cluster singles and approximate doubles (CC2) method. The implementation uses a partitioned formulation that avoids the storage of double excitation amplitudes to make it applicable to large molecules. The solver is the keystone element for the development of the damped coupled cluster response formalism for linear and nonlinear effects in resonant frequency regions at the RI-CC2 level of theory. Illustrative results are reported for the one-photon absorption cross section of C60, the electronic circular dichroism of n-helicenes (n = 5, 6, 7), and the C6 dispersion coefficients of a set of selected organic molecules and fullerenes.
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28 March 2021
Research Article|
March 23 2021
Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method Available to Purchase
Daniil A. Fedotov
;
Daniil A. Fedotov
1
DTU Chemistry, Technical University of Denmark
, Kemitorvet Bldg. 207, DK-2800 Kongens Lyngby, Denmark
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Sonia Coriani
;
Sonia Coriani
a)
1
DTU Chemistry, Technical University of Denmark
, Kemitorvet Bldg. 207, DK-2800 Kongens Lyngby, Denmark
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Christof Hättig
Christof Hättig
a)
2
Arbeitsgruppe Quantenchemie, Ruhr-Universität Bochum
, D-44780 Bochum, Germany
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Daniil A. Fedotov
1
Sonia Coriani
1,a)
Christof Hättig
2,a)
1
DTU Chemistry, Technical University of Denmark
, Kemitorvet Bldg. 207, DK-2800 Kongens Lyngby, Denmark
2
Arbeitsgruppe Quantenchemie, Ruhr-Universität Bochum
, D-44780 Bochum, Germany
J. Chem. Phys. 154, 124110 (2021)
Article history
Received:
January 03 2021
Accepted:
March 04 2021
Citation
Daniil A. Fedotov, Sonia Coriani, Christof Hättig; Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method. J. Chem. Phys. 28 March 2021; 154 (12): 124110. https://doi.org/10.1063/5.0042759
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