A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method

作者：Sorensen Lasse K; Fleig Timo^*; Olsen Jeppe

来源：Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 2010, 224(3-4): 671-680.

DOI：10.1524/zpch.2010.6130

• Relativistic Coupled Cluster
• Multi-reference
• General Excitation Level
• 4-and 2-component
• Heavy Elements
• Relativistic Electronic Structure

We present an overview of our recent developments of relativistic generalized-active-space coupled cluster and its initial applications to heavy-element systems. The new genuinely string-based method may treat coupled cluster expansions of general order and simulate multi-reference expansions by including higher excitations in properly constructed active spinor spaces. The four-component Dirac-Coulomb Hamiltonian or any approximation to it may be employed, and the underlying spinors are assumed and required to be time-reversal partners. The capability of the new approach is demonstrated and discussed in sample applications to HBr and BiH.

• 出版日期2010