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Relativistic coupled-cluster calculations for closed-shell atoms

✍ Scribed by Ephraim Ilyabaev; Uzi Kaldor

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 353 KB
Volume: 194
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85748-y

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✦ Synopsis

Relativistic coupled-cluster calculations including single and double excitations are reported for the ground states of He, Be, Ne and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. The reference state of the single determinant Dirac-Fock wavefunction is calculated in a basis of balanced Gaussian spinors. Comparison with corresponding nonrelativistic calculations indicates relatively small nonadditivity of relativistic and correlation effects, ranging from 10m6 hartree for He to 1 0e3 hartree for Ar.

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