Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

Guido, Ciro Achille; Scalmani, Giovanni; Mennucci, Benedetta; Jacquemin, Denis

doi:10.1063/1.4983696

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Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

Author(s): Ciro Achille Guido , Giovanni Scalmani , Benedetta Mennucci , Denis Jacquemin

Publication date Created: May 28 2017

Publication date (Print): May 28 2017

Journal: The Journal of Chemical Physics

Publisher: AIP Publishing

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Natural transition orbitals

Richard L Martin (2003)

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On the evaluation of analytic energy derivatives for correlated wave functions

Henry Schaefer, Nicholas Handy (1984)

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TD-DFT benchmarks: A review

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Journal

Title: The Journal of Chemical Physics

Abbreviated Title: The Journal of Chemical Physics

Publisher: AIP Publishing

ISSN (Print): 0021-9606

ISSN (Electronic): 1089-7690

Publication date Created: May 28 2017

Publication date (Print): May 28 2017

Volume: 146

Issue: 20

Page: 204106

Article

DOI: 10.1063/1.4983696

PubMed ID: 28571373

SO-VID: daaf273f-23fe-40fb-9ec2-f8476cecb2cd

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Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation

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Most cited references 40

Natural transition orbitals

On the evaluation of analytic energy derivatives for correlated wave functions

TD-DFT benchmarks: A review

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