Parametric results

Some rather heavily-truncated versions of the more complex configurations have been used at ANL to assist in level identifications. A summary of the fitted parametric results for the lowest configurations of Pu I and Pu II is given in Table II. In some cases configuration mixing has been included. The numbers enclosed in parentheses following the... 

Analyzing the semiempirical QC methods in relation to their suitability for developing the hybrid QM/MM methods reveals certain problems. Using the HFR form of the electron trial wave function together with the ZDO type of parametrization results in the decomposition of the total energy of a molecular system into a sum of mono-and diatomic increments ... 

Parametric results are numerical, whereas nonparametric results often aim for yes-or-no answers and often require no assumption about the underlying distribution of observations. The use of a median instead of the mean to estimate the location of a distribution is an example of the use of distribution-free statistics. The median is more robust than the mean in that it is more distribution-free, but the median is less efficient (requires more observations to achieve the same precision) than the mean for... 

The maximum venting capacity should be defined in terms of the number of broken pressure tubes and the resultant pressure in the reactor cavity. The parametric results should demonstrate compliance with the acceptance criteria. Analysis of the maximum venting capacity should determine the dependence of the number of broken tubes on such an important parameter as the pressure in the coolant circuit. 

In addition to the species concentrations, Schocker et al. (2005) also determined temperature profiles from the rotational line intensities in the OH spectra. All parametric results were compared with theoretical modelling calculations, and very good agreement was found. 

Production of large number of parametric results with high level of detail at no additional cost... 

Beside the quantitative results, which are impaired by the laek of basic knowledge of the ereviee ehemistry, the models provide interesting parametric results ... 

The parametric method is an established statistical technique used for combining variables containing uncertainties, and has been advocated for use within the oil and gas industry as an alternative to Monte Carlo simulation. The main advantages of the method are its simplicity and its ability to identify the sensitivity of the result to the input variables. This allows a ranking of the variables in terms of their impact on the uncertainty of the result, and hence indicates where effort should be directed to better understand or manage the key variables in order to intervene to mitigate downside and/or take advantage of upside in the outcome. 

One significant feature of the Parametric Method is that it indicates, through the (1 + K 2) value, the relative contribution of each variable to the uncertainty in the result. Subscript i refers to any individual variable. (1 + K ) will be greater than 1.0 the higher the value, the more the variable contributes to the uncertainty in the result. In the following example, we can rank the variables in terms of their impact on the uncertainty in UR. We could also calculate the relative contribution to uncertainty. 

A number of empirical tunneling paths have been proposed in order to simplify the two-dimensional problem. Among those are MEP [Kato et al. 1977], sudden straight line [Makri and Miller 1989], and the so-called expectation-value path [Shida et al. 1989]. The results of these papers are hard to compare because slightly different PES were used. As to the expectation-value path, it was constructed as a parametric line q(Q) on which the vibration coordinate q takes its expectation value when Q is fixed. Clearly, for the PES at hand this path coincides with MEP, since is a harmonic oscillator. 

Each force field achieves good results only for a limited class of molecules, related to those for which it was parametrized. No force field can be generally used for all molecular systems of interest. 

A new parametric quantum mechanical model AMI (Austin model 1), based on the NDDO approximations, is described. In it the major weakness of MNDO, in particular the failure to reproduce hydrogen bonds, have been overcome without any increase in eoraputer time. Results for 167 molecules are reported. Parameters are currently available for C, H, O and N. 

Table 2 Elastic constants and bulk moduli for 4d cubic elements. Comparison is made between the results of our tight-binding parametrization (TB), first-principles full potential LAP., results (LAPW), where available, and experiment (Exp.). Calculations were performed at the experimental volume.

These conclusions explain the very interesting results obtained by L. Mandelstam and N. Papalexi with their parametric generator. 23... 

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