The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation

Autor: S. J. A. van Gisbergen, Evert Jan Baerends, Giampaolo Ricciardi, Angela Rosa

Publikováno v: Rosa, A, Ricciardi, G, Baerends, E J & van Gisbergen, S J A 2001, ' The optical spectra of NiP, NiPz, NiTBP, and NiPc: Electronic effects of meso-tetraaza substitution and tetrabenzo annulation ', Journal of Physical Chemistry A, vol. 105, no. 13, pp. 3311-3327 . https://doi.org/10.1021/jp003508x
Journal of Physical Chemistry A, 105(13), 3311-3327. American Chemical Society

Time-dependent density functional calculations have been performed on the symmetry and spin-allowed Eu excited states of the nickel tetrapyrrole series, NiP, NiPz, NiTBP, and NiPc. Optical spectra collected in noncoordinating solvents are presented f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7687a813c380b1d274d61058ac25fb64
https://research.vu.nl/en/publications/629c68eb-5965-4e1a-8a93-62bc87bc18b1

The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

Autor: Myrta Grüning, S. J. A. van Gisbergen, Evert Jan Baerends, Oleg V. Gritsenko

Publikováno v: Gruning, M, Gritsenko, O V, van Gisbergen, S J A & Baerends, E J 2001, ' The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+) ', Journal of Physical Chemistry A, vol. 105, no. 40, pp. 9211-9218 . https://doi.org/10.1021/jp011239k
Journal of Physical Chemistry A, 105(40), 9211-9218. American Chemical Society

The radical cations He2+, (H2O)2+, and (NH3)2+ with two-center three-electron A−A bonds are investigated at the configuration interaction (CI), accurate Kohn−Sham (KS), generalized gradient approximation (GGA), and meta-GGA levels. Assessment of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1fe4ef39d9dc7012b2283d005c31b72
https://hdl.handle.net/1871/31203

Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials

Autor: P. R. T. Schipper, Evert Jan Baerends, Oleg V. Gritsenko, S. J. A. van Gisbergen

Publikováno v: The Journal of Chemical Physics. 112:1344-1352

An approximate Kohn–Sham exchange-correlation potential νxcSAOP is developed with the method of statistical averaging of (model) orbital potentials (SAOP) and is applied to the calculation of excitation energies as well as of static and frequency-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f98811136894e0f46003c15edec98cb9
https://doi.org/10.1063/1.480688

Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

Autor: S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends

Publikováno v: Journal of Computational Chemistry, 21, 1511-1523. John Wiley and Sons Inc.
van Gisbergen, S J A, Fonseca Guerra, C & Baerends, E J 2000, ' Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory. ', Journal of Computational Chemistry, vol. 21, pp. 1511-1523 . https://doi.org/10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.3.CO;2-3

We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene cha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84b3e55a2572594aa344242dd98c2652
https://doi.org/10.1002/1096-987x(200012)21:16<1511::aid-jcc8>3.0.co

Electric field dependence of the exchange-correlation potential in molecular chains

Autor: J.G. Snijders, Oleg V. Gritsenko, S. J. A. van Gisbergen, P. R. T. Schipper, Bernard Kirtman, Evert Jan Baerends, Benoît Champagne

Publikováno v: Physical Review Letters, 83(4), 694-697. AMER PHYSICAL SOC
van Gisbergen, S J A, Schipper, P R T, Gritsenko, O V, Baerends, E J, Snijders, J G, Champagne, B & Kirtman, B 1999, ' Electric field dependence of the exchange-correlation potential in molecular chains. ', Physical Review Letters, vol. 83, pp. 694-697 . https://doi.org/10.1103/PhysRevLett.83.694
Physical Review Letters, 83, 694-697. American Physical Society
Scopus-Elsevier

Density functional calculations on the (non)linear optical properties of conjugated molecular chains using currently popular exchange-correlation (xc) potentials give overestimations of several orders of magnitude. By analyzing ``exact'' and Krieger-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62d4ae64567735c8caf4a47eed06ad95
https://hdl.handle.net/1871/10154