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Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

Roos, Björn LU ; Veryazov, Valera LU and Widmark, Per-Olof LU (2004) In Theoretical Chemistry Accounts 111(2-6). p.345-351
Abstract
New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li-Fr and Be-Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas-Kroll 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 the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for... (More)
New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li-Fr and Be-Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas-Kroll 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 the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for Be-2). (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Theoretical Chemistry Accounts
volume
111
issue
2-6
pages
345 - 351
publisher
Springer
external identifiers
  • wos:000220424700035
  • scopus:2442657845
ISSN
1432-881X
DOI
10.1007/s00214-003-0537-0
language
English
LU publication?
yes
id
f48dea07-35d9-474a-82ad-d7bb7f0909df (old id 139696)
date added to LUP
2007-07-17 13:40:44
date last changed
2017-12-10 04:39:56
@article{f48dea07-35d9-474a-82ad-d7bb7f0909df,
  abstract     = {New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li-Fr and Be-Ra. The ANOs have been obtained from the average density matrix of the ground states and the lowest excited states of the atom, the positive ion, and the dimer at its equilibirium geometry. Scalar realtivisitc effects are included through the use of a Douglas-Kroll 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 the ground-state potentials for the dimers. Computed bond energies are accurate to within 0.05 eV for the alkaline dimers and 0.02 eV for the alkaline-earth dimers (except for Be-2).},
  author       = {Roos, Björn and Veryazov, Valera and Widmark, Per-Olof},
  issn         = {1432-881X},
  language     = {eng},
  number       = {2-6},
  pages        = {345--351},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers},
  url          = {http://dx.doi.org/10.1007/s00214-003-0537-0},
  volume       = {111},
  year         = {2004},
}