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Total electronic free energy

We will in this section introduce the representation of the electronic wave function of the molecular system and describe how we determine the wave function of the quantum mechanical subsystem including interactions with the structured environment. We consider the situation where the MCSCF electronic wave function of the quantum mechanical subsystem is optimized while interacting with a classical system represented by charges, polarization sites and van der Waals sites. We start out by expressing the total electronic free energy for the QM/MM-system as... [Pg.366]

The total electronic free energy for the QM/MM model is given by... [Pg.286]

We have estimated each of the parameters in Eq. (2) in a unified manner by combining the strengths of several previous molecular modeling studies. We used the force field of Karasawa and (ioddard" to model the atomic potential energy surface and to describe the charge distribution at the atomic level. This force field includes the effects of electronic polarization via the shell model of electronic polarization, originally developed by Dick and Overhauser." By direct minimization of total crystal free energy with respect to both the atomic and shell... [Pg.196]

In Sections 17.2 and 17.3, we have reviewed the QM/MM approach based on the real-space grids [40,41,58,59,60,61,62] and the novel theory of solutions [14,15,16], respectively. As has been suggested, the theory of energy representation is readily applicable to a solute that is quantum chemically described. The present section is devoted to the details of the methodology, referred to as QM/MM-ER, developed by combining the QM/MM approach with the theory of energy representation [19]. The point of the method is to divide the total solvation free energy into the contributions due to the pairwise additive interaction between the solute and the solvent and the residual contribution due to the electron density fluctuation. A focus will be placed on the treatment of the many-body interaction inherent in the quantum chemical object. [Pg.485]

We defined the total Helmholtz free energy A as the sum of the electronic energy of the solute molecule Esolute and the excess chemical potential coming from solute-solvent interaction A/u ... [Pg.94]

Using the above expression and equation Al.3.19. the total electron energy, for a free electron gas... [Pg.94]

The resolution of this issue is based on the application of the Pauli exclusion principle and Femii-Dirac statistics. From the free electron model, the total electronic energy, U, can be written as... [Pg.128]

For the calculation of the LDA ground-state one can proceed either via the direct" methods, i.e. via the glocal minimization of the total free energy with respect to the electronic degrees of freedom, or via the the diagonalization (for large PW basis-sets necessarily iterative diagonalization) of the KS Hamiltonian in combination with an iterative update of chai ge-density and potential. [Pg.71]

Fig. 1. Schematic one-dimensional cross section through the Gibbs free energy surface G(R) of a spin-state transition system along the totally symmetric stretching coordinate. The situation for three characteristic temperatures is shown (B = barrier height, ZPE = zero-point energy, 28 = asymmetry parameter, J = electronic coupling parameter, AG° = Gh — GJ... Fig. 1. Schematic one-dimensional cross section through the Gibbs free energy surface G(R) of a spin-state transition system along the totally symmetric stretching coordinate. The situation for three characteristic temperatures is shown (B = barrier height, ZPE = zero-point energy, 28 = asymmetry parameter, J = electronic coupling parameter, AG° = Gh — GJ...

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See also in sourсe #XX -- [ Pg.366 ]




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