Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139696
- author
- Roos, Björn LU ; Veryazov, Valera LU and Widmark, Per-Olof LU
- organization
- publishing date
- 2004
- 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
- additional info
- 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)
- id
- f48dea07-35d9-474a-82ad-d7bb7f0909df (old id 139696)
- date added to LUP
- 2016-04-01 17:11:27
- date last changed
- 2023-01-05 05:53:19
@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}}, doi = {{10.1007/s00214-003-0537-0}}, volume = {{111}}, year = {{2004}}, }