Titlebook: Relativistic and Electron Correlation Effects in Molecules and Solids; G. L. Malli Book 1994 Springer Science+Business Media New York 1994

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小教堂

Electronic Structure of Molecules, Clusters and Surfaces Using , Relativistic Effective Core and Co. All procedures based on linear combinations of atomic orbitals to form molecular orbitals (LCAO-MO) in the context of Hartree-Fock (HF) and subsequent post-HF procedures such as configuration interaction (CI), many-body perturbation theory (MBPT) and its varients, must face such an assement.. This

Armory

Configuration Interaction Wave Functions,ingle Slater determinant and forms a useful starting point for developing an accurate wave function. An improved wave function and energy can be obtained by expanding in a series of Slater determinants. Such an expansion is referred to as a configuration interaction (CI) wave function (Shavitt, 1977

LAPSE

AMBI

Electron Correlation in Molecules Using Direct Second Order MCSCF,riginates from the mean-field approximation, where each electron moves in the mean field of the remaining N-1 electrons. This is the Hartree-Fock (HF) or self-consistent field (SCF) model. However, the MO picture (or the HF model) breaks down in many circumstances, and it is necessary to go beyond.

配偶

Algebraic Approach to Coupled Cluster Theory,ularly when exploring systems undergoing chemical reactions or other dissociative or associative processes, more and more emphasis is being placed on a proper size-extensive (or size-consistent) behavior of the theories employed. The requirement of size-extensivity (i.e., an exact additivity of the

Pelago

Correlated and Non-Correlated Wave Functions for Organometallics,tructure and properties of the ground state, the importance of correlation depends i) on the type of bonding in the molecule under scrutiny, and ii) on the level of accuracy requested for the calculation, that is, on the sensitivity of the investigated property. This sensitivity may be highly interr

Mangle

hemorrhage

Multiconfigurational Perturbation Theory,iption of both the equilibrium and partially or fully dissociated limits of a chemical system. Useful theoretical methods must address these problems by providing chemically accurate potential surfaces at a reasonable computational cost. The general theme of the work presented here is the developmen

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