Self-consistent charge model

During this period, accurate solutions for the electronic structure of helium (1) and the hydrogen molecule (2) were obtained in order to verify that the Schrodinger equation was useful. Most of the effort, however, was devoted to developing a simple quantum model of electronic structure. Hartree (3) and others developed the self-consistent-field model for the structure of light atoms. For heavier atoms, the Thomas-Fermi model (4) based on total charge density rather than individual orbitals was used. 

Kalinowski JA, Lesyng B, Thompson JD, Cramer CJ, Truhlar DG (2004) Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method. J. Phys. Chem A, 108 2545-2549... 

A method using model non-self-consistent charge densities and exchange and correlation energies from a free-electron-gas density functional... 

Model A a single S04 anion cluster, DV-Xa Hartree-Fock-Slater calculations and the self consistent charge (SCC) scheme was utilized. Atomic contributions... 

Frauenheim T, Seifert G, Elstner M, Hajnal Z, Jungnickel G, Porezag D, Suhai S, Scholz R (2000) A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry, and biology (2000) Physica Status Solid B 217 41-62 Espan ol P (1998) Fluid particle model. Phys Rev E 57 2930-2948... 

Canonical ensemble 60 Cartesian components 4 Cartesian Gaussian-type orbitals 161 CASSCF (Complete Active Space Self Consistent Field) model 205 cc-pVDZ (Correlation-consistent Basis Sets) 175, 201 Centrifugal effects 276 Charge element 15 Choice of origin 297... 

Shubin V, Linse P. Self-consistent field modeling of polyelectrolyte adsorption on charge-regulating surfaces. Macromolecules 1997 30 5944—5952. 

Although ab initio molecular orbital theory and density functional theory can be used to systematically improve the accuracy of X-Pol results for large systems, it is still impractical to use these methods to perform molecular dynamics simulations for an extended period of time. With increased computing power, this will become feasible in the future however, at present, it is desirable to use semiempirical molecular orbital models such as the popular approaches based on neglect of diatomic differential overlap (NDDO) or the more recent self-consistent-charge tight-binding density functional (SCC-method to model condensed-phase and biomacromolecules. 

SCC-DFTB self-consistent charge-density functional tight binding SCRFPCM self-consistent reaction field polarizable continuum model SIBFA sum of interactions between fragments ab initio computed... 

Semiempirical calculations of simple molecules on zeolite model clusters were carried out by Beran, Lochmann et al., Kustov et al. and Tasi et al. [64-69]. One of these procedures, the Self Consistent Charge (SCC)-Xa method has been successfully applied also to zeolites [70-76], because of its higher reliability in comparison to other methods in the determination of atomic charges within a reasonable computation time. A combination of semiempirical MO calculations and vibrational analysis supplies detailed information on zeolitic systems when consistently combined with experimental data [77, 78]. 

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