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- Title
On the Choice of a Distributed Basis Set in Calculations of Transition-Dipole Moments in the One-Determinant Approximation.
- Authors
Glushkov, V. N.; Fesenko, S. I.
- Abstract
The so-called “asymptotic projection technique” developed in previous papers of the authors is applied to the calculation of electronic transition-dipole moments (TDMs) in the one-determinant approximation between states of the same spin and spatial symmetry. The basic equations of the method and specific features of their application to a TDM calculation are briefly discussed. The attention focusses on the choice of a finite one-particle basis set. For this purpose, two possible algorithms for constructing distributed basis sets are proposed. In the first of them, the construction is based on minimization of the Hartree-Fock energy (EHF) with respect to nonlinear basis set parameters. In the second case, the parameters are determined by minimizing the functional E = EHF + EMP2, which includes the electron correlation through the second order of Møller-Plesset perturbation theory (ЕМР2). On the whole, the results of calculations in both basis sets are in agreement with high-accuracy calculations performed by configuration interaction methods. The basis set adapted for E = EHF + EMP2 significantly improves the accuracy as compared to the basis set of the first type.
- Subjects
DIPOLE moments; BASIS sets (Quantum mechanics); HARTREE-Fock approximation; PERTURBATION theory; ATOMIC transitions
- Publication
Optics & Spectroscopy, 2018, Vol 124, Issue 6, p768
- ISSN
0030-400X
- Publication type
Article
- DOI
10.1134/S0030400X18060085