Local spin density functional

Highest occupied molecular orbital Intermediate neglect of differential overlap Linear combination of atomic orbitals Local density approximation Local spin density functional theory Lowest unoccupied molecular orbital Many-body perturbation theory Modified INDO version 3 Modified neglect of diatomic overlap Molecular orbital Moller-Plesset... [Pg.124]

Local spin density functional theory (LSDFT) is an extension of regular DFT in the same way that restricted and unrestricted Hartree-Fock extensions were developed to deal with systems containing unpaired electrons. In this theory both the electron density and the spin density are fundamental quantities with the net spin density being the difference between the density of up-spin and down-spin electrons ... [Pg.149]

Using local spin density functional (LSDF) theory, we obtain 70 kcal/mole for the rotational barrier of the ethylene molecule (35). In these calculations, we use the equivalent of a double-zeta+polarization basis set, i.e. for C two 2s functions. [Pg.57]

Godbout, N., Salahub, D. R., Andzelm, J., Wimmer, E., 1992, Optimization of Gaussian-Type Basis Sets for Local Spin Density Functional Calculations. Part I. Boron through Neon, Optimization Technique and Validation , Can. J. Chem., 70, 560. [Pg.288]

Three density functional theories (DFT), namely LDA, BLYP, and B3LYP, are included in this section. The simplest is the local spin density functional LDA (in the SVWN implementation), which uses the Slater exchange functional [59] and the Vosko, Wilk and Nusair [60] correlation functional. The BLYP functional uses the Becke 1988 exchange... [Pg.88]

This is plotted in the right-hand panel of Fig. 3.8 as a function of I/2 h. Remembering that h(R) - 0 as R - oo, we see that it shows the same square root distance-dependence as that displayed by the numerical self-consistent solution of the local spin density functional Schrddinger equation in Fig. 3.6. Thus, as the hydrogen molecule is pulled apart, it moves from the singlet state S = 0 at equilibrium to the isolated free atoms in doublet states with S = 2-... [Pg.64]

A. Kafafi and E. R. H. El-Gharkawy,/. Phys. Chem. A, 102,3202 (1998). A Simple Coupling Scheme Between Hartree-Fock and Local Spin-Density Functional Theories. [Pg.209]

M. A. Whitehead and S. Manoli, Phys. Rev. A, 38,630 (1988). Generalized-Exchange-Local-Spin-Density-Functional Theory Self-Interaction Correction. [Pg.292]

Summary and Conclusions on Iron-series Dimers. In spite of reservations about the local spin density functional, calculations based on this approach yield much interesting information about these dimers. In particular, the spin energy is such a dominating influence that dimer ground states tend to have a net spin only one less than the separated atoms. Calculated binding energies agree with experi-... [Pg.157]

In this contribution we have reviewed the applicability, accuracy and computational efficiency of the local spin density functional approach to the chemistry of transition metal complexes and clusters using a linear combination of Gaussian-type orbital basis set for the calculation of electronic structures, ground state geometries and vibrational properties. [Pg.240]

Later developments of linear methods have been in the direction of self-consistent calculations of ground-state properties utilising local spin-density-functional formalism [1.51,52] for exchange and correlation. The basis of the self-consistency procedure was given in papers by Madsen et al. [1.53], Vouisen et al. [1.54] and Andersen and Jepsen [1.55], and was soon followed by results for the magnetic transition metals [1.56], the noble metals [1.57], some lanthanides [1.58], the actinides [1.59,60], and the 3d transition metal monoxides [1.61,62]. In this context one should also mention calculations of the electronic structure in transition metal compounds [1.63,64], A15 compounds [1.65,66], rare-earth borides [1.67], Chevrel... [Pg.22]

Guo, Y., Whitehead, M. A. (1989). Application of generalized exchange local-spin-density-functional theory electronegativity, hardness, ionization potential, and electron afSnity. Phys. Rev. A 39,2317-2323. [Pg.490]

Energy production maximum of magnets LSDF Local spin-density functional (method)... [Pg.515]

Godbout N, Salahub DR, Andzelm J et al (1992) Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation. Can J Chem 70 560-571... [Pg.128]

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