Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules

2008 ◽  
Vol 112 (6) ◽  
pp. 1339-1345 ◽  
Author(s):  
T. Daniel Crawford ◽  
Philip J. Stephens
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Chiral Molecules ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Optical Rotations ◽  
Dependent Density

scholarly journals Contrasting the optical properties of the different isomers of oligophenylene

2015 ◽  
Vol 17 (27) ◽  
pp. 17854-17863 ◽  
Author(s):  
Pierre Guiglion ◽  
Martijn A. Zwijnenburg
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Theory ◽  
Optical Gap ◽  
Td Dft ◽  
Dependent Density

We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene.

scholarly journals Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

2020 ◽  
Author(s):  
Simone Ghidinelli ◽  
Giovanna Longhi ◽  
Sergio Abbate ◽  
Christof Hättig ◽  
Sonia Coriani
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Magnetic Circular Dichroism ◽  
Dipole Transition ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density

The UV-Vis absorption and Magnetic Circular Dichroism spectra of naphthalene and some of its derivatives have been simulated at the Coupled Cluster Singles and<br>Approximate Doubles (CC2) level of theory, and at the Time-Dependent Density Functional Theory level (TD-DFT) using the B3LYP and CAM-B3LYP functionals. DFT and CC2 predict in general opposite energetic ordering of the Lb and La transitions (in gas phase), as previously observed in adenine. The CC2 simulations of UV and MCD spectra show the best agreement with the experimental data. Analysis of the Cartesian<br>components of the electric dipole transition strengths and the magnetic dipole transition moment between the excited states have been considered in the interpretation<br>of the electronic transitions and the Faraday B term inversion among the naphthalene<br>derivatives.

scholarly journals Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

2002 ◽  
Vol 117 (2) ◽  
pp. 581-592 ◽  
Author(s):  
Jochen Autschbach ◽  
Serguei Patchkovskii ◽  
Tom Ziegler ◽  
Stan J. A. van Gisbergen ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Time Dependent ◽  
Functional Theory ◽  
Chiroptical Properties ◽  
Optical Rotations ◽  
Dependent Density

Investigating the optical properties of BOIMPY dyes using ab initio tools

2017 ◽  
Vol 19 (16) ◽  
pp. 10554-10561 ◽  
Author(s):  
Boris Le Guennic ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
Adèle D. Laurent ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Spectral Properties ◽  
Density Functional ◽  
Computational Approach ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Td Dft ◽  
Large Panel ◽  
Dependent Density

Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

scholarly journals Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics

2018 ◽  
Vol 20 (21) ◽  
pp. 14537-14544 ◽  
Author(s):  
Flip de Jong ◽  
Milica Feldt ◽  
Jonas Feldt ◽  
Jeremy N. Harvey
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
P Absorption ◽  
Dependent Density

Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach.

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