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 -