Construction of optimal bases to calculate molecular characteristics of excited states

Tsaune, A. Ya.; Glushkov, V. N.; Aprasyukhin, A. I.

doi:10.1007/bf00753515

Cited by 1 publication

(1 citation statement)

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“…It is not a simple problem, in particular, because electric field dependent basis set models should be considered to provide the correct derivatives. Basis set effects are not small here [12,13]. More comments on the applicability of time-dependent DFT for the excitation energies of molecules are given in a recent paper by Gritsenko et al [14] The second method, which is an indirect method, requires description of the energies of both the ground and ESs, which are computed separately.…”

Section: Introductionmentioning

confidence: 99%

Application of the subspace density functional theory to the excitation energies of molecules

Glushkov¹,

Theophilou

2002

J. Phys. B: At. Mol. Opt. Phys.

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The performance of the subspace density functional theory in its local density approximation is investigated by applications to the excitation energies of small molecules. The different schemes, concerning the choice of finite basis sets, for treating in a balanced way the ground and excited state calculations, are discussed. Unlike the conventional atom centred basis sets, we used off centred basis sets whose parameters were determined by invoking the minimum principle for the subspace energy. For the molecules under consideration (H2, HeH and LiH) such basis sets consisting only of s-type Gaussians, optimized for each subspace energy, were found to provide a reasonable agreement of the excitation energies computed with those obtained by the configuration interaction methods with extended basis sets.

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Section: Introductionmentioning

confidence: 99%