Excitation spectra of retinal by multiconfiguration pair-density functional theory

Physical Chemistry Chemical Physics : PCCP
Sijia S DongDonald G Truhlar

Abstract

Retinal is the chromophore in proteins responsible for vision. The absorption maximum of retinal is sensitive to mutations of the protein. However, it is not easy to predict the absorption spectrum of retinal accurately, and questions remain even after intensive investigation. Retinal poses a challenge for Kohn-Sham density functional theory (KS-DFT) because of the charge transfer character in its excitations, and it poses a challenge for wave function theory because the large size of the molecule makes multiconfigurational perturbation theory methods expensive. In this study, we demonstrate that multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to predict the vertical excitation energies of 11-Z retinal, and it reproduces the experimentally determined absorption band widths and peak positions better than complete active space second-order perturbation theory (CASPT2). The consistency between complete active space self-consistent field (CASSCF) and KS-DFT dipole moments is demonstrated to be a useful criterion in selecting the active space. We also found that the nature of the terminal groups and the conformations of retinal play a significant role in the absorption spectrum. By considering a...Continue Reading

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Citations

Apr 22, 2021·Annual Review of Physical Chemistry·Prachi SharmaLaura Gagliardi
Apr 27, 2021·Journal of Chemical Theory and Computation·Riddhish PandharkarLaura Gagliardi
Sep 12, 2019·Journal of Chemical Theory and Computation·Ignacio Fdez GalvánRoland Lindh
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Feb 6, 2019·Journal of Chemical Theory and Computation·María Del Carmen MarínMassimo Olivucci
Jul 16, 2019·Journal of Chemical Theory and Computation·Sijia S DongDonald G Truhlar

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Software Mentioned

def2
M06
HF
MC
CASPT2
RASSI
CASSCF
KS
PDFT
ma

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