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Updated: Nov 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles
Daniil A Fedotov1, Sonia Coriani1, Christof Hättig2
1DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kongens Lyngby, Denmark.
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.
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