A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

Liu, Fenglai; Gan, Zhengting; Shao, Yihan; Hsu, Chao‐Ping; Dreuw, Andreas; Head‐Gordon, Martin; Miller, Benjamin; Brooks, Bernard R.; Yu, Jianguo; Furlani, Thomas R.; Kong, Jing

doi:10.1080/00268976.2010.526642

Cited by 63 publications

(55 citation statements)

References 33 publications

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“…Nevertheless, TDDFT is at present the most widely used excited-state method for medium-sized and large molecules, and has proven to be a valuable chemical research tool when carefully applied [53,54]. Efficient TDDFT codes for excitation energies and properties, requiring excited-state gradients [42,55], are available in almost every existing program package.…”

Section: Density-based Methodsmentioning

confidence: 99%

The Art of Choosing the Right Quantum Chemical Excited‐State Method for Large Molecular Systems

Harbach¹,

Dreuw²

2011

Modeling of Molecular Properties

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Section: Density-based Methodsmentioning

confidence: 99%

The Art of Choosing the Right Quantum Chemical Excited‐State Method for Large Molecular Systems

Harbach¹,

Dreuw²

2011

Modeling of Molecular Properties

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“…These authors evaluated the performances of six pure and hybrid functionals, namely LSDA, PBE, BP86, TPSS, B3LYP, and PBE0, but to lighten the computational burden determined the ZPVE correcting term with the B3LYP functional and use it for all other corrections. They latter extended their set to the TPSSh GH . Amongst all tested XCF, the B3LYP and PBE0 were the most accurate, with MAE below the 0.25 eV limit, whereas errors are much more sizable with pure XCF that tends to significantly undershoot the experimental data.…”

Section: Adiabatic Benchmarksmentioning

confidence: 99%

“…Amongst all tested XCF, the B3LYP and PBE0 were the most accurate, with MAE below the 0.25 eV limit, whereas errors are much more sizable with pure XCF that tends to significantly undershoot the experimental data. The use of a current‐dependent formalism for TPSS and TPSSh (cTPSS and cTPSSh) lead to larger deviations with respect to experiment than in the standard formalism . Hättig and coworkers recently proposed a 66‐cases set containing highly accurate gas phase references of larger molecules, and they compared the performances of B3LYP to four wavefunction schemes: ADC(2), CC2, SCS‐CC2, and SOS‐CC2.…”

Section: Adiabatic Benchmarksmentioning

confidence: 99%

TD-DFT benchmarks: A review

Laurent

Jacquemin

2013

Int. J. Quantum Chem

1,030

940

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International audienceTime-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules. In this contribution, we review TD-DFT benchmarks that have been performed during the last decade. The aim is often to pinpoint the most accurate or adequate exchange-correlation functional(s). We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy. In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies. More specific benchmarks (oscillator strengths, excited-state geometries, dipole moments, vibronic shapes, etc.) are summarized as well. (c) 2013 Wiley Periodicals, Inc

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“…TDDFT gradients and Hessians: a recent implementation of TDDFT analytical gradients (also in the TammDancoff approximation [125]) is available [126], with parallel capabilities. A more distinctive capability is the availability of an implementation of TDDFT analytical frequencies (greatly extending an existing analytical configuration interaction with single substitutions [CIS] frequency code [127]), both in the Tamm-Dancoff approximation [128] and for full TDDFT [129].…”

Section: Algorithm Developmentsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

Cited by 63 publications

References 33 publications

The Art of Choosing the Right Quantum Chemical Excited‐State Method for Large Molecular Systems

The Art of Choosing the Right Quantum Chemical Excited‐State Method for Large Molecular Systems

TD-DFT benchmarks: A review

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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