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The Dirac equation in the algebraic approximation: VIII. Comparison of finite basis set and finite element molecular Dirac–Hartree–Fock calculations for the H 2 , LiH, and BH ground states
Author(s) -
Quiney H. M.,
Glushkov V. N.,
Wilson S.
Publication year - 2002
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.10294
Subject(s) - hartree–fock method , basis set , hartree , coulomb , basis (linear algebra) , dirac (video compression format) , quantum mechanics , physics , basis function , chemistry , quantum electrodynamics , mathematical physics , molecule , mathematics , geometry , electron , neutrino
Using basis sets of distributed s ‐type Gaussian functions with positions and exponents optimized so as to support Hartree–Fock total energies with an accuracy approaching the sub‐μHartree level, Dirac–Hartree–Fock–Coulomb calculations are reported for the ground states of the H 2 , LiH, and BH molecules at their respective equilibrium geometries. The calculated energies are compared with those obtained by Kullie et al. using the finite element technique for the Dirac–Hartree–Fock–Coulomb problem. Finite basis set calculations using the Dirac–Hartree–Fock–Breit approximation are also reported and compared with a first‐order treatment of the frequency‐independent Breit interaction. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002