By E Bright Wilson; J C Decius; Paul C Cross
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Another four-component ‘fully relativistic’ DFT program is the Beijing density functional (BDF) method [71]. Four-component numerical atomic spinors obtained by finite-difference atomic calculations are used for cores, 2. Theoretical Chemistry of the Heaviest Elements 45 while basis sets for valence spinors are a combination of numerical atomic spinors and kinetically balances Slater-type functions. The non-relativistic GGA for is used. Calculations of small transactinide systems, like 111X and 114X (X = H, F, Cl, Br, I, O) were reported [72,73].
The limited accuracy of this method is due to omitting dynamic correlations, since excit ations of the type cannot be handled, and some core polarization. Another recently created correlated method is the no(virtual)pair DF (DCB) coupled-cluster technique of E. Eliav, U. Kaldor and I. Ishikawa [31,32,44]. It is based on the DCB Hamiltonian; Equation 3. Correlation effects are taken into account by action of the excitation operator defined in the Fock-space CC approach with respect to a closed-shell reference determinant.
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