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.

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.

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