Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

Daniil Fedotov, Sonia Coriani*, Christof Hättig*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
Article number124110
JournalJournal of Chemical Physics
Volume154
Issue number12
ISSN0021-9606
DOIs
Publication statusPublished - 2021

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