Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes

Rodrigo Araújo Mendes; Roberto Luiz Andrade Haiduke

doi:10.1007/s00214-021-02844-8

Performance of new exchange–correlation functionals in providing vertical excitation energies of metal complexes

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02844-8 ◽

2021 ◽

Vol 140 (11) ◽

Author(s):

Rodrigo Araújo Mendes ◽

Roberto Luiz Andrade Haiduke

Keyword(s):

Metal Complexes ◽

Excitation Energies ◽

Vertical Excitation ◽

Exchange Correlation ◽

Vertical Excitation Energies

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Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT)

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2013.34.8.2276 ◽

2013 ◽

Vol 34 (8) ◽

pp. 2276-2280 ◽

Cited By ~ 4

Author(s):

Sang Uck Lee

Keyword(s):

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Vertical Excitation ◽

Exchange Correlation ◽

Td Dft ◽

Copper Phthalocyanines ◽

Vertical Excitation Energies ◽

Dependent Density

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Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

The Journal of Physical Chemistry A ◽

10.1021/jp0759731 ◽

2007 ◽

Vol 111 (50) ◽

pp. 12901-12913 ◽

Cited By ~ 116

Author(s):

Victor N. Nemykin ◽

Ryan G. Hadt ◽

Rodion V. Belosludov ◽

Hiroshi Mizuseki ◽

Yoshiyuki Kawazoe

Keyword(s):

Continuum Model ◽

Density Functional ◽

Molecular Geometry ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Vertical Excitation ◽

Exchange Correlation ◽

Polarized Continuum Model ◽

Vertical Excitation Energies

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Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00802 ◽

2017 ◽

Vol 14 (1) ◽

pp. 72-91 ◽

Cited By ~ 35

Author(s):

Achintya Kumar Dutta ◽

Marcel Nooijen ◽

Frank Neese ◽

Róbert Izsák

Keyword(s):

Equation Of Motion ◽

Excitation Energies ◽

Vertical Excitation ◽

Motion Method ◽

Vertical Excitation Energies

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Comparative Theoretical Investigation of the Vertical Excitation Energies and the Electronic Structure of [MoVOCl4]-: Influence of Basis Set and Geometry

Inorganic Chemistry ◽

10.1021/ic0262942 ◽

2003 ◽

Vol 42 (13) ◽

pp. 4046-4056 ◽

Cited By ~ 28

Author(s):

Victor N. Nemykin ◽

Partha Basu

Keyword(s):

Electronic Structure ◽

Theoretical Investigation ◽

Basis Set ◽

Excitation Energies ◽

Vertical Excitation ◽

Vertical Excitation Energies

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Vertical excitation energies for ribose and deoxyribose nucleosides

Journal of Computational Chemistry ◽

10.1002/jcc.20699 ◽

2007 ◽

Vol 28 (11) ◽

pp. 1776-1782 ◽

Cited By ~ 17

Author(s):

Remmick So ◽

Saman Alavi

Keyword(s):

Excitation Energies ◽

Vertical Excitation ◽

Vertical Excitation Energies

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Dual-Functional Tamm–Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b11400 ◽

2017 ◽

Vol 121 (51) ◽

pp. 9728-9735 ◽

Cited By ~ 4

Author(s):

Yinan Shu ◽

Kelsey A. Parker ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Excitation Energies ◽

Vertical Excitation ◽

Dual Functional ◽

Energy Surfaces ◽

Vertical Excitation Energies

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Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b10315 ◽

2015 ◽

Vol 119 (51) ◽

pp. 12876-12891 ◽

Cited By ~ 18

Author(s):

Charlotte Brückner ◽

Bernd Engels

Keyword(s):

Ground State ◽

Excitation Energies ◽

Vertical Excitation ◽

P Type ◽

Selection Of ◽

Vertical Excitation Energies

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Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/ct400136y ◽

2013 ◽

Vol 9 (8) ◽

pp. 3567-3580 ◽

Cited By ~ 73

Author(s):

Igor Schapiro ◽

Kantharuban Sivalingam ◽

Frank Neese

Keyword(s):

Perturbation Theory ◽

Valence State ◽

Excitation Energies ◽

Vertical Excitation ◽

Vertical Excitation Energies

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Ab initio calculation of some vertical excitation energies of N-methylacetamide

Journal of the American Chemical Society ◽

10.1021/ja00491a013 ◽

1978 ◽

Vol 100 (23) ◽

pp. 7201-7204 ◽

Cited By ~ 31

Author(s):

Larry E. Nitzsche ◽

Ernest R. Davidson

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Excitation Energies ◽

Vertical Excitation ◽

Vertical Excitation Energies

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Vertical excitation energies of ClOOCl, ClClO2 and ClOClO, and photodissociation of ClOOCl. Multireference configuration interaction studies

Chemical Physics ◽

10.1016/j.chemphys.2011.02.005 ◽

2011 ◽

Vol 382 (1-3) ◽

pp. 34-40 ◽

Cited By ~ 4

Author(s):

Friedrich Grein

Keyword(s):

Configuration Interaction ◽

Excitation Energies ◽

Vertical Excitation ◽

Interaction Studies ◽

Vertical Excitation Energies

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