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The Equation-of-Motion Coupled Cluster Method

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The equation-of-motion coupled cluster (EOM-CC) method is an approach to computing the properties of excited states (e.g. excitation energies, oscillator strengths, etc.)1) The central quantity in the EOM-CC method is the similarity-transformed Hamiltonian,

$$\bar{H} = \equiv e^{-T} H e^{T},

where T is the usual cluster operator. If this (non-Hermitian) operator is used as an approximate Hamiltonian in the Schrödinger equation and the excited-state wave function is written as a linear combination

The EOM-CC method is also capable of computing so-called “response properties” of the ground state, including polarizabilities, magnetizabilities, etc. Such properties will be the subject of later programming projects.
crawdad/programming/project14.txt · Last modified: 2011/07/05 21:42 by crawdad