Sum rules for nonlinear optical properties of molecules

Lipiński, Józef

doi:10.1016/j.cplett.2004.07.006

Cited by 7 publications

(1 citation statement)

References 20 publications

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“…The vital role of this condition for the accuracy of the quantum chemical computations has been discussed in other works from this laboratory. 87…”

Section: Discussionmentioning

confidence: 99%

Hyperhardness and hypersoftness of atoms and their ions

Zaklika,

Ordon,

Komorowski

2024

Preprint

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The theory of reactivity based on cDFT has been supplemented with the new method of calculation of the atomic and local indices. With the use of previously derived relationship of the electron density gradient to the softness kernel and to the linear response function we deliver analytical scheme to obtain significant reactivity indices - the electron density derivatives: local softness s(r), local hypersoftness [∂s(r)/∂N] for atoms. The global hyperhardness and the global derivative [∂S/∂N] have also been obtained. The local derivatives have been applied in the analysis of responses of atoms to perturbation by an external potential ∆v(r) by the alchemical approach. The vital role of the local softness has been confirmed; the potential role of the hypersoftness has been indicated for reactions in a confinement.

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“…The vital role of this condition for the accuracy of the quantum chemical computations has been discussed in other works from this laboratory. 87…”

Section: Discussionmentioning

confidence: 99%

Hyperhardness and hypersoftness of atoms and their ions

Zaklika,

Ordon,

Komorowski

2024

Preprint

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Going Beyond the Point Nucleus Approximation to Satisfy the Hellmann–Feynman Theorem: Born–Oppenheimer $${\text {H}}_{\mathbf{2}}^{{\varvec{+}}}$$ H 2 +

Gutlé

2017

Few-Body Syst

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Hyperhardness and hypersoftness of atoms and their ions

Zaklika,

Ordon,

Komorowski

2024

J Mol Model

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Context The theory of reactivity based on cDFT has been supplemented with the new method of calculating the atomic and local indices. With the use of previously derived relationship of the electron density gradient to the softness kernel and to the linear response function, we deliver theoretical analysis to obtain significant reactivity indices—the electron density derivatives: local softness and local hypersoftness together with the global hyperhardness index and the derivative of the global softness with respect to the number of electrons. The local derivatives have been applied in the calculation of responses of atoms to perturbation by an external potential by the alchemical approach. The vital role of the local softness has been confirmed; the potential role of the hypersoftness has been indicated. Method Our original theoretical scheme has been numerically illustrated with the results obtained with electron density calculations with B3LYP method implemented in Gaussian 16 package. The aug-cc-pvqz basis set has been routinely applied, except for the Ca atom (cc-pvqz). Using the pVTZ basis set recommended by Sadlej was necessary for the potassium atom. Graphical Abstract

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Sum rules for nonlinear optical properties of molecules

Cited by 7 publications

References 20 publications

Hyperhardness and hypersoftness of atoms and their ions

Hyperhardness and hypersoftness of atoms and their ions

Going Beyond the Point Nucleus Approximation to Satisfy the Hellmann–Feynman Theorem: Born–Oppenheimer $${\text {H}}_{\mathbf{2}}^{{\varvec{+}}}$$ H 2 +

Hyperhardness and hypersoftness of atoms and their ions

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