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New relativistic ANO basis sets for actinide atoms

Roos, Björn LU ; Lindh, Roland LU ; Malmqvist, Per-Åke LU ; Veryazov, Valera LU and Widmark, Per-Olof LU (2005) In Chemical Physics Letters 409(4-6). p.295-299
Abstract
New basis sets of the atomic natural orbital (ANO) type have been developed for the actinide atoms Ac-Cm. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in a electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies and some excitation energies. Computed ionization energies have an accuracy better than 0.2 eV in most cases. The lowest multiplet levels have been computed. These calculations... (More)
New basis sets of the atomic natural orbital (ANO) type have been developed for the actinide atoms Ac-Cm. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in a electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies and some excitation energies. Computed ionization energies have an accuracy better than 0.2 eV in most cases. The lowest multiplet levels have been computed. These calculations include spin-orbit coupling using a variation-perturbation approach. The atomic polarizability of the spherically symmetric americium atom has been computed to be 116 au(3). (c) 2005 Elsevier B.V. All rights reserved. (Less)
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publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
409
issue
4-6
pages
295 - 299
publisher
Elsevier
external identifiers
  • wos:000230221400027
  • scopus:20644467263
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.05.011
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
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3ef2d728-d435-4dcc-b78b-ffb96240f110 (old id 152732)
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2016-04-01 17:14:32
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2020-12-27 06:01:36
@article{3ef2d728-d435-4dcc-b78b-ffb96240f110,
  abstract     = {New basis sets of the atomic natural orbital (ANO) type have been developed for the actinide atoms Ac-Cm. The ANOs have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive ions, and the atom in a electric field. Scalar relativistic effects are included through the use of a Douglas-Kroll-Hess Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies and some excitation energies. Computed ionization energies have an accuracy better than 0.2 eV in most cases. The lowest multiplet levels have been computed. These calculations include spin-orbit coupling using a variation-perturbation approach. The atomic polarizability of the spherically symmetric americium atom has been computed to be 116 au(3). (c) 2005 Elsevier B.V. All rights reserved.},
  author       = {Roos, Björn and Lindh, Roland and Malmqvist, Per-Åke and Veryazov, Valera and Widmark, Per-Olof},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {295--299},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {New relativistic ANO basis sets for actinide atoms},
  url          = {http://dx.doi.org/10.1016/j.cplett.2005.05.011},
  doi          = {10.1016/j.cplett.2005.05.011},
  volume       = {409},
  year         = {2005},
}