Results in Gaussian Output

Here we give the molecule specification in Cartesian coordinates. The route section specifies a single point energy calculation at the Hartree-Fock level, using the 6-31G(d) basis set. We ve specified a restricted Hartree-Fock calculation (via the R prepended to the HF procedure keyword) because this is a closed shell system. We ve also requested that information about the molecular orbitals be included in the output with Pop=Reg. 

We ll look at each of the major items separately, in the order in which they appear in the output. 

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The line beginning with is the route section for this job. The first line of the route section always begins with a pound sign in the first column (UNIX folks this is not a comment marker). T requests terse output from the program (only the essential results), alone requests normal (traditional) Gaussian output, and P requests more detail in the output file. 

Of the several approaches that draw upon this general description, radial basis function networks (RBFNs) (Leonard and Kramer, 1991) are probably the best-known. RBFNs are similar in architecture to back propagation networks (BPNs) in that they consist of an input layer, a single hidden layer, and an output layer. The hidden layer makes use of Gaussian basis functions that result in inputs projected on a hypersphere instead of a hyperplane. RBFNs therefore generate spherical clusters in the input data space, as illustrated in Fig. 12. These clusters are generally referred to as receptive fields. 

The Slater exponents are parameters in any calculations involving these Gaussians sets, which we can vary to achieve a particular result. In the present case, the desired result is a fit to the numerical radial data for lithium 2s. For the valence shell regions of the lithium 2s orbital the fit in Figure 3.7 is almost complete for the choices G = 2.7 and G.5 = 0.675. However, that, of course, does not mean that we have discovered a universal set of Slater exponents for lithium. All we have done in this analysis is set the criterion for the choice of Slater exponents, the match to the output of the Herman-Skillman program... 

The triangles in Fig. 7.2 represent data for linearly or partially polarized radiation, while the circle is for cross-polarized radiation (this is the one exception mentioned previously). The experimental measurements are consistent with the following interpretation. The laser output consists of a number of more-or-less independent Fabry-Perot modes which are changing during the pulse width due to heating of the laser junction 1.2A, The radiation may therefore be considered to behave as a Gaussian source with a coherence time rj (dv) 10 s. Since the intermediate-state lifetime for the doublequantum sodium photodetector is much shorter than the radiation coherence time, the irradiance fluctuations result in a factor of 2 enhancement of the single-beam photocurrents. As far as the irradiance cross-term is concerned. 

There are methods that automate some of these steps. They are called composite methods because they combine results from several calculations to estimate the result that would be obtained from a more expensive calculation. The most popular families of composite methods are represented by Gaussian-3 (G3) theory [68,109] and CBS-APNO theory [110,111], where CBS stands for complete basis set. Both families of methods, which are considered reliable, include empirical parameters. The CBS theories incorporate an analytical basis set extrapolation based on perturbation theory, which is in contrast to the phenomenological extrapolation mentioned above. When the Gaussian software is used to perform these calculations, steps 2-, above, are performed automatically, with the result labeled G3 enthalpy (or the Hke) in the output file [20,99]. The user must still choose a reaction (step 1) and manipulate the molecular enthalpies (steps 5 and 6). The most precise composite methods are the Weizmann-n methods, which however are very intensive computationally [112]. 

The local sensitivity matrix S shows the effect of a unit change of parameter values on the model results. This can provide useful information on the relative influence of parameters close to their nominal values and it may also be useful to estimate how uncertainty in these parameter values can propagate to predictive uncertainty in model outputs. The normalised sensitivity matrix S shows the effect of a unit relative (e.g. 1 %) change of the parameters. If we assume that the uncertainty of the parameters is known and can be characterised by the covariance matrix then local uncertainty analysis is based on the application of the Gaussian error propagation rule ... 

CODESSA reads molecular structure files or output files created by other software packages as the starting point for QSAR analysis. It can import computational results from AMPAC, MOPAC, and Gaussian as well as structures in a number of common formats. 

The simulation says that the maximum value is. 5188, which is less than the expected value. Remember that for the resistor with the 5% Gaussian distribution, the standard deviation was 1.25%, and the absolute limits on the distribution were 4o = 5%. In the Worst Case analysis, a device with a Gaussian distribution is varied by only 3cr. Had we calculated the maximum value with a 3.75% resistor variation, we would have come up with a maximum gain of 0.51875, which agrees with the PSpice result. To obtain the worst case limits, I prefer to use the uniform distribution. Type CTRL-F4 to close the output file and display the schematic. 

The output is similar to the previous simulation except that the deviations from the nominal value are smaller. Only one run did not pass the specification. The run had a lower deviation of 0.0115, which corresponds to a gain of 0.5 - 0.0115 = 0.4885. Smaller deviations should be expected since, in the Gaussian distribution, the bulk of the resistors were within plus or minus one standard deviation. From the results of the two previous simulations, we conclude that the tolerance distribution has a large impact on the Monte Carlo results. 

Tel. 412-621-2050, fax 412-621-3563, e-mail info gaussian.com Gaussian 92. Ab initio molecular orbital calculations (Hartree-Fock, Direct HF, Moller-Plesset, Cl, Reaction Field Theory, electrostatic potential-derived charges, vibrational frequencies, etc.). Input and output of molecular structures in formats of many other molecular modeling systems. Browse for archival storage of computed results. VAX, Cray, DEC-RISC (Ultrix), Fujitsu (UXP/M), Kubota, IBM RS/6000, Multiflow, Silicon Graphics, Sun, and other versions. Gaussian 90 for Convex, FPS-500, Fujitsu (MSP), IBM (VM, MVS), HP-700, and NEC SX/3 systems. 

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