scholarly journals Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations

2019 ◽  
Vol 151 (12) ◽  
pp. 124113 ◽  
Author(s):  
Erik Rosendahl Kjellgren ◽  
Erik Donovan Hedegård ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Triplet Excitation ◽  
Range Density

scholarly journals Multiconfigurational short-range density-functional theory for open-shell systems

2018 ◽  
Vol 148 (21) ◽  
pp. 214103 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Julien Toulouse ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Range Density

scholarly journals Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

2015 ◽  
Vol 142 (11) ◽  
pp. 114113 ◽  
Author(s):  
Erik Donovan Hedegård ◽  
Jógvan Magnus Haugaard Olsen ◽  
Stefan Knecht ◽  
Jacob Kongsted ◽  
Hans Jørgen Aagaard Jensen
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Short Range ◽  
Density Functional ◽  
Functional Theory ◽  
Response Method ◽  
Range Density ◽  
Polarizable Embedding

STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY

2006 ◽  
Vol 05 (03) ◽  
pp. 595-608 ◽  
Author(s):  
KRIENGSAK SRIWICHITKAMOL ◽  
SONGWUT SURAMITR ◽  
POTJAMAN POOLMEE ◽  
SUPA HANNONGBUA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Level Energy ◽  
Excitation Energies ◽  
Lumo Energy ◽  
Functional Theory ◽  
Local Energy Minimum ◽  
Pi Systems ◽  
Homo Lumo

The structural and energetic properties of polyfluorene and its derivatives were investigated, using quantum chemical calculations. Conformational analysis of bifluorene was performed by using ab initio (HF/6-31G* and MP2/6-31G*) and density functional theory (B3LYP/6-31G*) calculations. The results showed that the local energy minimum of bifluorene lies between the coplanar and perpendicular conformation, and the B3LYP/6-31G* calculations led to the overestimation of the stability of the planar pi systems. The HOMO-LUMO energy differences of fluorene oligomers and its derivatives — 9,9-dihexylfluorene (DHPF), 9,9-dioctylfluorene (PFO), and bis(2-ethylhexyl)fluorene (BEHPF) — were calculated at the B3LYP/6-31G* level. Energy gaps and effective conjugation lengths of the corresponding polymers were obtained by extrapolating HOMO-LUMO energy differences and the lowest excitation energies to infinite chain length. The lowest excitation energies and the maximum absorption wavelength of polyfluorene were also performed, employing the time-dependent density functional theory (TDDFT) and ZINDO methods. The extrapolations, based on TDDFT and ZINDO calculations, agree well with experimental results. These theoretical methods can be useful for the design of new polymeric structures with a reducing energy gap.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

2017 ◽  
Vol 19 (44) ◽  
pp. 30089-30096 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density

MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.

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