Selfconsistent field

Fock, V. Selfconsistent field mit austausch ftlr natrium, Z. Phys. 1930, 62, 795-805. 

CASSCF see complete-active-space selfconsistent field... 

MCSCF multiconfiguration selfconsistent field calculation. Q(v) total cross section. 6 Gengenbach et al. (1973b). c Gengenbach et al. (1973c). 

A different approach is chosen when the screening of nuclear potential due to the electrons is incorporated in /z . Transformation to the eigenspinor basis is then only possible after the DHF equation is solved which makes it more difficult to isolate the spin-orbit coupling parts of the Hamiltonian. Still, it is also in this case possible to define a scalar relativistic formalism if the so-called restricted kinetic balance scheme is used to relate the upper and lower component expansion sets. The modified Dirac formalism of Dyall [24] formalizes this procedure and makes it possible to identify and eliminate the spin-orbit coupling terms in the selfconsistent field calculations. The resulting 4-spinors remain complex functions, but the matrix elements of the DCB Hamiltonian exhibit the non-relativistic symmetry and algebra. 

Now let us assume that the contribution to the free energy per chain in the domain has the same variation with the linear dimension D as in a free gaussian chain, namely a quadratic variation Fdomain/kBTocD2/a2N. The selfconsistent field theory [56] shows that the chains actually are stretched nonuniformly in the... 

Fig. 153. The universal distance dependent function for the free energy of interaction according to the selfconsistent field approach (after Joanny et al., 1979).

Roos, B.O. (1987.) The complete active space selfconsistent field method and its applications in electronic stmcture calculations, in Ah initio Methods in Quantum Chemistry—II (ed. K. Lawley), John Wiley Sons, Ltd., Chichester. 

Key words Computational chemistry - Direct selFconsistent field method - Molecular orbital -Quantum mechanics - Two-electron integrals... 

The level of electronic structure theory used by Mikkelsen et al. [37] is given by the multiconfigurational (MC) selfconsistent field (SCF) where the wavefunction is fully optimized with respect to all variational parameters these include both orbital and configurations. The main deficiency of standard SCF ab initio procedures, namely, lack of correlation effects, is overcome in this MCSCF approach. The level of solvent-effects theory is the standard spherical cavity immersed in a continuum dielectric an early formalism proposed by Rinaldi and Rivail was used (see Ref. [6] for an extensive analysis). 

Fock, V. 1930. Selfconsistent field mit Austausch fiir Natrium. Z Phys. 62 795. 

In this chapter, we describe our recent mesoscale modeling studies of the interactions between spherical nanoparticles and model cell membranes [73-75]. Although these studies are not comprehensive, they demonstrate the techniques that could be used to further explore the mechanisms of nanoparticle-membrane interactions. Initially, we describe the use of hybrid selfconsistent field theory to study the phase behavior of small (radius Rp < 10 nm) spherical nanoparticles near a lipid bilayer. Depending on the nanoparticle size and interaction parameters... 

We present here first results from the statistical thermodynamical modeling of the self-association of ionic surfactants that are adsorbed at the air-vapor interface, using advanced selfconsistent field theory. 

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