New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac‐Fock method | Zendy

De Macedo L. G. M. | Zendy; Morgon N. H. | Zendy; Haiduke R. L. A. | Zendy; Barbosa R. C. | Zendy; Da Silva A. B. F. | Zendy

Premium

New adapted Gaussian basis sets for the relativistic closed shell atoms from helium to barium generated with the generator coordinate Dirac‐Fock method

Author(s) -

De Macedo L. G. M.,

Morgon N. H.,

Haiduke R. L. A.,

Barbosa R. C.,

Da Silva A. B. F.

Publication year - 2005

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.20555

Subject(s) - fock space , basis (linear algebra) , sto ng basis sets , gaussian , open shell , basis function , generator (circuit theory) , physics , quantum mechanics , truncation (statistics) , dirac (video compression format) , basis set , atomic physics , mathematics , geometry , density functional theory , power (physics) , statistics , linear combination of atomic orbitals , neutrino

The generator coordinate Dirac‐Fock (GCDF) method and the downhill simplex algorithm were applied to generate new adapted Gaussian basis sets for relativistic closed shell atoms from He ( Z = 2) to Ba ( Z = 56). These new basis sets have a size reduction of about 30% when compared to previous GCDF adapted basis sets, and are as compact as some corresponding nonrelativistic Gaussian basis sets. The truncation error is in a millihartree order of magnitude and the optimization scheme adopted here allowed the l ‐ and l + relativistic symmetries to be different. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research