Orbitals floating spherical gaussian

Double Zeta + Polarization functions Extended Hartree-Fock Electron Spectroscopy for Chemical Analysis Floating Ellipsoidal Gaussian Orbital Floating Spherical Gaussian Orbital Generalized Atomic Effective Potential Gaussian Type Orbital... 

This consideration excludes the free-electron model for example, and the Floating Spherical Gaussian Orbital approach in its simplest form. 

An interesting approach for comparison with XPS experiments is a generalization of the Floating Spherical Gaussian Orbital (FSGO) technique. In this method, each electron pair is represented by a single Gaussian basis function whose exponent and position are obtained by a variational procedure or by reference... 

The last approach dealt with in this section is the Floating Spherical Gaussian Orbital (FSGO) model and related methods. The original FSGO model introduced fay Frost is very simple. It treats chemical bonds in terms of localized orbitals, in a very close correspondence with chemical concepts. Each localized orbital (inner... 

Prof Ali Pakiari The Floating Spherical Gaussian Orbital (FSGO) method... 

The floating spherical Gaussian orbital (FSGO) methodt... 

A Floating Spherical Gaussian Orbital (FSGO) model for polymers calculation of X-ray diffraction structure factors. They have evaluated electron densities and related X-ray structure factors for polyethylene. 

A floating spherical Gaussian orbital model for polymers. ... 

A diffusion quantum Monte Carlo method based on floating spherical Gaussian orbitals and Gaussian geminals Dipole moment of lithium hydride molecule. 

Ornstein-Uhlenbeck diffusion quantum Monte Carlo calculations on BH and HF with the floating spherical Gaussian orbitals and spherical Gaussian geminals. 

The FSGO (floating-spherical-Gaussian orbital) method in an ab initio computation procedure results in direct bond orbitals without base functions restricted to the atoms. When the degree of bond bending was calculated with this method, the following results were obtained ... 

Sometimes the effect of off-diagonal elements of the Hessian is significant. This occurs, for example, when pairs of floating spherical Gaussians are used to represent p-orbitals [33]. In this case, in-phase and out-of-phase motion of parameters associated with each lobe of the p—orbital have very different frequencies. When the effect of the full Hessian matrix must be incorporated to decrease the width of the electronic parameter frequency spectrum, the parameter kinetic energy can be generalized to include a mass matrix [33]. 

FSGO (Floating Spherical Gaussian Orbitals) 302 Function 221 Functional 221... 

THE FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL (FSGO)... 

Frost derived the method of FSGO in a paper "Floating spherical Gaussian orbitals," A.A. Frost, J. Chem. Phys., 47, 3707 (1967) i.e., GTOs of variably chosen positions. Their number is truly minimal equal to the number of occupied MOs. 

Structural Considerations and Spectroscopic Properties.—The geometry of three conformations of cyclopentane, planar half chair (C2), and envelope (CJ, has been investigated by means of a floating spherical Gaussian orbital model which allows for extensive optimization of geometry. Relative to the half-chair the and planar forms were calculated to be 2.6 and 9.8 kcal mol less stable, values which are larger than found previously. 

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