Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach

2017 ◽  
Vol 38 (9) ◽  
pp. 569-575 ◽  
Author(s):  
Zhubin Hu ◽  
Bin Zhou ◽  
Zhenrong Sun ◽  
Haitao Sun
Keyword(s):  
Excited State ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Functional Approach ◽  
Hybrid Functional ◽  
Polarizable Continuum

scholarly journals Time-Dependent Long-Range Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

2019 ◽  
Author(s):  
Yoshio Nishimoto
Keyword(s):  
Excited State ◽  
Long Range ◽  
Continuum Model ◽  
Density Functional ◽  
Tight Binding ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Dual Emission ◽  
Tight Binding Method ◽  
Polarizable Continuum

In this study, excited-state free energies and geometries were efficiently evaluated using a linear-response time-dependent long-range corrected density-functional tight-binding method integrated with the polarizable continuum model (TD-LC-DFTB/PCM). Although the LC-DFTB method required the evaluation of the exchange-type term, which was moderately computationally expensive, a single evaluation of the excited-state gradient for a system consisting of more than 1000 atoms in a vacuum was completed within 30 minutes using one CPU core. Benchmark calculations were conducted for 3-hydroxy avone, which exhibits dual emission: the absorption and enol-form emission wavelengths calculated by TD-LC-DFTB/PCM agreed well with those predicted based on density functional theory using a long-range corrected functional; however, there was a large error in the predicted keto-form emission wavelength. Further benchmark calculations for more than 20 molecules indicated that the conventional TD-DFTB method underestimated the absorption and 0-0 transition energies compared with those which were measured experimentally while the TD-LC-DFTB method systematically overestimated these metrics. Nevertheless, the agreement of the results of the TD-LC-DFTB method with those obtained by the CAM-B3LYP method demonstrates the potential of the TD-LC-DFTB/PCM method. Moreover, changing the range-separation parameter to 0.15 minimized this deviation.<br>

scholarly journals Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model

2017 ◽  
Vol 19 (34) ◽  
pp. 23289-23301 ◽  
Author(s):  
Xue-fang Yu ◽  
Shohei Yamazaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solvent Effects ◽  
Continuum Model ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Polarizable Continuum ◽  
Tddft Method

Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method.

Theoretical Raman and Infrared Spectra for Amphetamine, Methamphetamine and 3,4-Methylenedioxymethamphetamine

2020 ◽  
Vol 12 (6) ◽  
pp. 703-710
Author(s):  
Leandro G. Silva ◽  
Abel F. G. Neto ◽  
José F. S. Costa ◽  
Tais S. S. Pereira ◽  
Mozaniel S. Oliveira ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Continuum Model ◽  
Illicit Drugs ◽  
Normal Modes ◽  
Polarizable Continuum Model ◽  
Program Package ◽  
Basis Set ◽  
Hybrid Functional ◽  
Polarizable Continuum

Molecules used in the synthesis of illicit drugs, such as amphetamine, methamphetamine and 3,4-methylenedioxymethamphetamine which were studied in order to provide parameters to do their identification. Thus, Raman and Infrared spectra were calculated taking into account the polarizable continuum model and considering different solvents (water, toluene, acetone, chloroform and ethanol) at 298.15 K and 1 atm. The assignment of the normal modes of vibrations of these molecules was made. All calculations were carried out by quantum methods based on DFT with B3LYP hybrid functional and 6-311++g(d. p) basis set available in the Gaussian G03 program package. These informations can be helpful as a forensic data.

On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution

2017 ◽  
Vol 19 (2) ◽  
pp. 1644-1654 ◽  
Author(s):  
Jan-Michael Mewes ◽  
John M. Herbert ◽  
Andreas Dreuw
Keyword(s):  
Perturbation Theory ◽  
Excited State ◽  
Excited States ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
The State ◽  
General State ◽  
Third Order ◽  
State Densities ◽  
Polarizable Continuum

Equilibrium and non-equilibrium formulations of the state-specific PCM are evaluated in combination with correlated ground- and excited-state densities provided by ADC/ISR approach of up to third order of perturbation theory.

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