Double Self-Consistent Field

There are two ways of constructing the Fock matrix for solving the DSCF equations one is based on the variational optimization of the energy of Eq. 2.4, and the other, which was first used in Monte Carlo simulations where anal3ftic forces are not required, is written by assuming that each monomer is embedded in the fixed electrostatic field of the rest of the system. The two approaches are discussed next. 

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Xie W, Song L, Trahlar DG, Gao J (2008) Incorporation of QM/MM buffer zone in the variational double self-consistent field method. J Phys Chem B 112(45) 14124-14131... 

Density Functional Theory, DFT (B3LYP), CASSCF (Complete Active-State Self-Consistent Field) and MRSD-CI (Multi-Reference Single-Double Correlation Interaction) calculations on the diatomic units AuO, AuO", AuO " and AuO " clearly show that stability of Au-0 bond reduces in this order. This trend is consistent with the molecular orbital diagram of AuO molecule presented in Fig. 10. 

Another class of methods uses more than one Slater determinant as the reference wave function. The methods used to describe electron correlation within these calculations are similar in some ways to the methods listed above. These methods include multiconfigurational self-consistent field (MCSCF), multireference single and double configuration interaction (MRDCI), and /V-clcctron valence state perturbation theory (NEVPT) methods.5... 

The calculations are not all at exactly the same bond length R. The basis set is indicated after the slash in the method. R, L, C, and T are basis sets of Slater-type functions. The aug-cc-pVDZ and aug-cc-pVTZ basis sets [360] are composed of Gaussian functions. SCF stands for self-consistent-field MC, for multiconfiguration FO, for first-order Cl, for configuration interaction MR, for multireference MPn, for nth-order Mpller-Plesset perturbation theory and SDQ, for singles, doubles, and quadruples. 

However, beyond this overt similarity, there are differences. For example, Covalon by the nature of covalency would have to operate under a much more stringent correlation than that existing in the Frohlich s model between one paired n-electron and all other such pairs along the chain. This is a natural consequence of distortion in the alternating single double bonds. This treatment also differs from that of self-consistent field treatment [19] of a linear chain and that of Little [20] in our inclusion of bond vibration. Covalon also differs from polaron treatments [21] in the consideration of the movement of spin-paired correlated electrons in a covalent bond, instead of movement of spin-uncorrelated electrons in the zeroth order. 

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