Can Time-Dependent Double Hybrid Density Functionals Accurately Predict Electronic Excitation Energies of BODIPY Compounds?

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113531 ◽

2021 ◽

pp. 113531

Author(s):

Wissam Helal ◽

Qabas Alkhatib ◽

Mohammed Gharaibeh

Keyword(s):

Electronic Excitation ◽

Time Dependent ◽

Density Functionals ◽

Excitation Energies

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Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41295k ◽

2012 ◽

Vol 14 (32) ◽

pp. 11363 ◽

Author(s):

Roberto Peverati ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Density Functionals ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

The Journal of Chemical Physics ◽

10.1063/1.4972990 ◽

2016 ◽

Vol 145 (24) ◽

pp. 244111

Author(s):

Jayashree Nagesh ◽

Michael J. Frisch ◽

Paul Brumer ◽

Artur F. Izmaylov

Keyword(s):

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Excitation Energies ◽

Functional Formalism ◽

Dependent Density

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Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00535 ◽

2021 ◽

Author(s):

Marcos Casanova-Páez ◽

Lars Goerigk

Keyword(s):

Comprehensive Analysis ◽

Time Dependent ◽

Spin Component ◽

Density Functionals ◽

Excitation Energies ◽

Triplet Excitation

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Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

Journal of Chemical Theory and Computation ◽

10.1021/ct500128s ◽

2014 ◽

Vol 10 (5) ◽

pp. 2070-2084 ◽

Author(s):

Xuefei Xu ◽

Ke R. Yang ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Closed Shell ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene

The Journal of Chemical Physics ◽

10.1063/1.480235 ◽

1999 ◽

Vol 111 (19) ◽

pp. 8904-8912 ◽

Author(s):

So Hirata ◽

Timothy J. Lee ◽

Martin Head-Gordon

Keyword(s):

Polycyclic Aromatic Hydrocarbon ◽

Density Functional ◽

Electronic Excitation ◽

Radical Cations ◽

Time Dependent ◽

Functional Study ◽

Hydrocarbon Radical ◽

Excitation Energies ◽

Polycyclic Aromatic ◽

Dependent Density

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Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

The Journal of Chemical Physics ◽

10.1063/1.4894522 ◽

2014 ◽

Vol 141 (10) ◽

pp. 104106 ◽

Author(s):

Shaohong L. Li ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Conical Intersection ◽

Testing Time ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

10.33774/chemrxiv-2021-16msm-v2 ◽

2021 ◽

Author(s):

Marcos Casanova Paez ◽

Lars Goerigk

Keyword(s):

Comprehensive Analysis ◽

Time Dependent ◽

Spin Component ◽

Density Functionals ◽

Excitation Energies ◽

Triplet Excitation

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On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/ct100119e ◽

2010 ◽

Vol 6 (7) ◽

pp. 2071-2085 ◽

Author(s):

Denis Jacquemin ◽

Eric A. Perpète ◽

Ilaria Ciofini ◽

Carlo Adamo ◽

Rosendo Valero ◽

...

Keyword(s):

Electronic Excitation ◽

Density Functionals ◽

Excitation Energies

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Excitation energies from time-dependent generalized valence bond method

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1718-3 ◽

2015 ◽

Vol 134 (10) ◽

Author(s):

Koushik Chatterjee ◽

Katarzyna Pernal

Keyword(s):

Valence Bond ◽

Time Dependent ◽

Excitation Energies ◽

Generalized Valence Bond ◽

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Erratum: Improved calculation of electronic excitation energies of transition‐metal compounds by a correlation energy correction: Application to CrF63− and NiF64− [J. Chem. Phys. 67, 3577 (1977)]

The Journal of Chemical Physics ◽

10.1063/1.441768 ◽

1981 ◽

Vol 74 (3) ◽

pp. 2081-2081

Author(s):

L. Pueyo ◽

J. W. Richardson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Correlation Energy ◽

Chem Phys ◽

Transition Metal Compounds ◽

Excitation Energies ◽

Metal Compounds ◽

Energy Correction

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