TY - JOUR
T1 - Solving the Dirac equation, using the large component anly, in a Dirac-type Slater orbital basis set.
AU - van Lenthe, E.
AU - Baerends, E.J.
AU - Snijders, J.G.
PY - 1995
Y1 - 1995
N2 - We solve the Dirac equation by solving the two-component energy-dependent equation for the large component that results from the elimination of the small component. This requires for every occupied orbital the diagonalization of a Hamiltonian. Advantages are, however, that these Hamiltonians are all bounded from below, unlike the Dirac Hamiltonian, and that only a basis set for the large component is needed. We use Dirac-type Slater orbitals, adapted from solutions to the hydrogen-like atom. This offers the perspective of performing relativistic calculations to the same accuracy as non-relativistic ones, with a comparable number of basis functions. © 1995 Elsevier Science B.V. All rights reserved.
AB - We solve the Dirac equation by solving the two-component energy-dependent equation for the large component that results from the elimination of the small component. This requires for every occupied orbital the diagonalization of a Hamiltonian. Advantages are, however, that these Hamiltonians are all bounded from below, unlike the Dirac Hamiltonian, and that only a basis set for the large component is needed. We use Dirac-type Slater orbitals, adapted from solutions to the hydrogen-like atom. This offers the perspective of performing relativistic calculations to the same accuracy as non-relativistic ones, with a comparable number of basis functions. © 1995 Elsevier Science B.V. All rights reserved.
U2 - 10.1016/0009-2614(95)00177-6
DO - 10.1016/0009-2614(95)00177-6
M3 - Article
VL - 236
SP - 235
EP - 241
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -