Relativistic coupled-cluster method wavefunctions

Field (CASSCF) Second-order Perturbation Theory (CAS-PT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Experimental Data Evaluation and Quality Control G2 Theory Heats of Formation Isoelectronic Isogyric Reactions M0ller-Plesset Perturbation Theory Numerical Hartree-Fock Methods for Molecules r 12-Dependent Wavefunctions Relativistic Theory and Applications Spectroscopy Computational Methods Spin Contamination Transition Metals Applications,... [Pg.127]

The two relativistic four-component methods most widely used in calculations of superheavy elements are the no-(virtual)pair DF (Coulomb-Breit) coupled cluster technique (RCC) of Eliav, Kaldor, and Ishikawa for atoms (equation 3), and the Dirac-Slater discrete variational method (DS/DVM) by Fricke for atoms and molecules. " Fricke s DS/DVM code uses the Dirac equation (3) approximated by a Slater exchange potential (DFS), numerical relativistic atomic DS wavefunctions, and finite extension of the nuclei. DFS calculations for the superheavy elements from Z = 100 to Z = 173 have been tabulated by Fricke and Soff. A review on various local density functional methods applied in superheavy chemistry has been given by Pershina. ... [Pg.2485]

The methods of choice must be adequate for manifolds of electronic states that are localized around a lanthanide ion in a solid host. The combination of a solid environment, a heavy element, and 4/, 5d, and other open-shells, demands the consideration of the effects of the solid host, the use of relativistic Hamiltonians up to spin-orbit coupling, the correct treatment of static and dynamic correlation, and handling large manifolds of quasi-degenerate excited states. We decided to use embedded-cluster wavefunction theory-based (EC-WFT) methods, with a two-component relativistic Hamiltonian to be used in two-steps, a multi-configurational variational treatment of static correlation, and a multireference second-order perturbation theory treatment of dynamic correlation. [Pg.220]