Quadratic response functions in the relativistic four-component Kohn-Sham approximation

The Journal of Chemical Physics
Johan HenrikssonPatrick Norman

Abstract

A formulation and implementation of the quadratic response function in the adiabatic four-component Kohn-Sham approximation is presented. The noninteracting reference state is time-reversal symmetric and formed from Kramers pair spinors, and the energy density is gradient corrected. Example calculations are presented for the optical properties of disubstituted halobenzenes in their meta and ortho conformations. It is demonstrated that correlation and relativistic effects are not additive, and it is shown that relativity alone reduces the mubeta-response signal by 62% and 75% for meta- and ortho-bromobenzene, respectively, and enhances the same response by 17% and 21% for meta- and ortho-iodobenzene, respectively. Of the employed functionals, CAM-B3LYP shows the best performance and gives hyperpolarizabilities beta distinctly different from B3LYP.

References

Jun 1, 1989·Physical Review A: General Physics·G Jansen, B A Hess
May 16, 2002·Journal of Computational Chemistry·Trond Saue, Trygve Helgaker
Sep 28, 2004·The Journal of Chemical Physics·Patrick Norman, Hans Jørgen Aa Jensen
Apr 20, 2005·The Journal of Chemical Physics·Johan HenrikssonHans Jørgen Aa Jensen
Apr 20, 2005·The Journal of Chemical Physics·Pekka ManninenJuha Vaara
Dec 3, 2005·The Journal of Chemical Physics·Patrick NormanJens Oddershede
Dec 16, 2005·The Journal of Physical Chemistry. a·Jeppe OlsenJens Oddershede
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Michael J G PeachNicholas C Handy

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Citations

Aug 17, 2010·The Journal of Chemical Physics·Sebastien VillaumePatrick Norman
Jun 23, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S SylvestreN Sundaraganesan
Apr 1, 2017·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Christina Susan AbrahamS Muthu
Jun 4, 2020·The Journal of Chemical Physics·Trond SaueJoost N P van Stralen
Jun 15, 2011·Physical Chemistry Chemical Physics : PCCP·Leonardo BelpassiFrancesco Tarantelli
Apr 20, 2021·Physical Chemistry Chemical Physics : PCCP·Alberto GuandaliniCarlo Andrea Rozzi
Dec 13, 2017·Journal of Chemical Theory and Computation·Shane M ParkerFilipp Furche
Jan 10, 2012·Journal of Chemical Theory and Computation·Suvi IkäläinenJuha Vaara

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Methods Mentioned

BETA
circular dichroism

Software Mentioned

DIRAC
CAM
DALTON
GAUSSIAN

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