A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Gisbergen, S.J.A. van; Snijders, J.G.; Baerends, Evert Jan

doi:10.1063/1.469994

Cited by 339 publications

(242 citation statements)

References 52 publications

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“…For C and O this was a quadruple-basis with a d polarization function, for Mn it was an extension of the basis used for Mn in MnO 4 -. Additional calculations with the same basis sets for Mn, C, and O as used for MnO 4 -and Ni(CO) 4 led to very small changes and are not reported here. It has been tested that, as expected, the use of all-electron calculations, i.e., avoiding the use of frozen core approximations, leads to negligible changes in the excitation energies (typically 0.01 eV).…”

Section: Technical Details Of the Calculationmentioning

confidence: 99%

“…The Mn-O distance in MnO 4 -was taken to be the experimental value of 1.629 Å as in refs 67 and 68. For Ni-(CO) 4 , we used the geometry given in ref 69 with a Ni-C distance of 1.838 Å and a C-O distance of 1.141 Å. For Mn 2 -(CO) 10 , we assumed, as usual, 70 a D 4d symmetry, in which the two sets of equatorial CO's are in a staggered configuration with respect to each other.…”

Section: Technical Details Of the Calculationmentioning

confidence: 99%

“…For MnO 4 -and Ni(CO) 4 , we used the largest available standard Slater type orbital (STO) basis sets in the ADF basis set database. 74 For the C and O atoms this is a valence triplebasis set with a 3d and a 4f polarization function ("basis V"), and a 1s frozen core.…”

Section: Technical Details Of the Calculationmentioning

confidence: 99%

“…By now, a whole range of frequency-dependent molecular properties have been obtained from this approach, such as frequency-dependent polarizabilities, [4][5][6][7] frequency-dependent hyperpolarizabilities, [8][9][10] van der Waals dispersion coefficients, 4,11 optical activity, 12 and Raman scattering intensities. 13,14 Perhaps the most popular application of time-dependent density functional theory (TD-DFT) in the molecular regime has been the calculation of excitation energies, in which many groups have, by now, been involved.…”

Section: Introductionmentioning

confidence: 99%

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

et al. 1999

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The first time-dependent density functional theory (TDDFT) calculations on the spectra of molecules containing transition metals are reported. Three prototype systems are considered, of which the assignments are controversial: MnO 4 -, Ni(CO) 4 , and Mn 2 (CO) 10 . The TDDFT results are shown to be comparable in accuracy to the most elaborate ab initio calculations and lead to new insights in the spectra of these molecules. In some cases, the presented TDDFT results differ substantially, in both the ordering and the values for the excitation energies, from the older DFT method for the calculation of excitation energies: the ∆SCF approach. For the Mn 2 (CO) 10 molecule, the presented results are the highest-level theoretical results published so far. Over all, the results show that TDDFT can be a very useful tool in the calculation and interpretation of the spectra of transition metal compounds.

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Section: Technical Details Of the Calculationmentioning

confidence: 99%

Section: Technical Details Of the Calculationmentioning

confidence: 99%

Section: Technical Details Of the Calculationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

et al. 1999

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“…21 Alternatively, one can work in real time: By propagating the Kohn-Sham ͑KS͒ equations in real time, it is immediate to obtain ␣͑t͒. A Laplace transformation of this quantity yields ␣͑iu͒ and therefore the Hamaker constant C 6 .…”

Section: ͑6͒mentioning

confidence: 99%

Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces

et al. 2008

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We present fully ab initio calculations of van der Waals coefficients for two different situations: ͑i͒ the interaction between hydrogenated silicon clusters and ͑ii͒ the interactions between these nanostructures and a nonmetallic surface ͑a silicon or a silicon carbide surface͒. The methods used are very efficient and allow the calculation of systems containing hundreds of atoms. The results obtained are further analyzed and understood with the help of simple models. These models can be of interest for molecular-dynamics simulations of silicon nanostructures on surfaces, where they can give a very fast yet sufficiently accurate determination of the van der Waals interaction at large separations.

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Spin-multiplet energies from time-dependent density functional theory

Petersilka

Gross

1996

Int. J. Quantum Chem.

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mStarting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive corrections to the Kohr-Sham single-particle transition energies are derived whose actual computation only requires the ordinary static Koh-Sham orbitals apd the corresponding eigenvalues. Numerical results are presented for spin-singlet and triplet energies. 0 1996 John Wiley & Sons, Inc.

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A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Cited by 339 publications

References 52 publications

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces

Spin-multiplet energies from time-dependent density functional theory

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A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

Cited by 339 publications

References 52 publications

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces

Spin-multiplet energies from time-dependent density functional theory

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀