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Updated: Jun 26, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Standard Response Calculation of Electric Dipole Polarizability and Specific Optical Rotation Power Densities
Francesco F Summa1, Guglielmo Monaco1, Riccardo Zanasi1
1Department of Chemistry and Biology "A. Zambelli", University of Salerno, Via Giovanni Paolo II, 132, Fisciano, 84084, SA, Italy.
Abstract:
A time-dependent method has been developed to solve the standard response equation for the calculation of dynamic molecular property densities, endowed with the characteristic of being origin-invariant, entirely in the atomic orbital basis at both HF and DFT level of theory. The method has been tuned in particular for the calculation of origin-independent electric dipole polarizability density and specific rotation power density. Some demonstrations are given for the hexabenzocoronene molecule and the Tröger's base.
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