DV method

Molecular calculations [136] were performed only for 110F6 using the DS-DV method. The calculations have shown 110F6 to be very similar to PtF6, with very close values of IP. Relativistic effects were shown to be as large as crystal-field splitting. 

In the present work, Eq. (3) is calculated in the DV method, i.e. the integration is evaluated as the weighted sum of the integrand values at the discrete points distributed randomly according to a certain sampling function (20). The validity of the DV integration scheme in the calculation of the dipole matrix element has been already tested (23). 

The Discrete Variational (DV) Method [15],[16] is an all-numerical self-consistent... 

In this review we shall attempt to describe the main features of the DV method in its current form, and give examples of both molecular and cluster calculations, and of the many different properties that may be investigated. 

The purpose of the DV method is to solve self-consistently the set of Kohn-Sham equations [8], [9], [20] (in Hartree atomic units) ... 

As described in the earlier sections, the DV method is entirely numerical, and thus all variables are defined in the three-dimensional grid. The fundamental characteristic of the architecture of the DVM system of codes is that procedures are executed in the memory for a block of grid points at a time. The blocks of points are created and stored in temporary disk space, from where they are recalled. All variables are calculated and stored in disk for the same blocks. In the current version, blocks of 600 points are used. For the larger calculations, typically 1.0- 1.5Gb of temporary disk space must be reserved for this purpose. 

Finally, it is interesting to emphasize some advantageous features of the DV method ... 

Electronic structure SCF spin-polarized calculations were performed with the DV method for the cluster [Fe(OC)2(02CC)]io formed by stripping the ferric wheel molecule of its peripheral H and Cl atoms (see Fig. 8) [85]. Mossbauer spectroscopy measurements have been reported [84] calculations of the hyperfine parameters were performed and compared to experiment. The magnetic moment obtained on the Fe was 4.3/ib and the charge +2.3 [85]. 

Hence, the authors estimated geometries and dissociation enthalpies from experimental data for the lighter homologues and their calculated parameters from the DS-DV method. The DCB-DHF and DS-DV calculations often provided qualitatively different results for the same molecular properties, in particular for dissociation energies and charge distributions. Our RECP scheme [139] was an effort to resolve these discrepancies among the DCB-HF and DS-DV calculations, and the part relevant to spin-orbit effects and two-component REP calculations are described here. 

The discrete variational (DV) method numerically calculates the basis atomic orbitals using the following wave equation for the radial atomic orbital function Rja r) in spherical coordinates... 

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