Spreadsheets design basis

In the manner of equations 1.24 and 1.25, some other of these basis sets by Dunning are listed in Table 3.2. As you see, the Dunning procedure is to renormalize over the number of primitive Gaussians in each component of the split-basis. The following spreadsheet design details are particular to the case of the (4s)/[2s] and follow straightforwardly from those used for the double-zeta Slater functions in the previous section. This alternative to the procedure applied in fig3-5.xls is important for later calculations. 

The second set-up concept from Microinnova, the Lab Experiment Toolbox , has some minor differences from the first concept. It was designed to speed up process development and reduce the time to market of chemicals or compounding products (Figure 4.25) [77]. A modular toolbox has been developed for laboratory-scale experiments. Small tube connections are used to connect various unit operation devices to each other. Process control and user interface are based on Fieldpoint and LabView or Microinnova Process Control. The integration of the sensors into the system is different to the previous concept. The Fieldpoint unit has a front panel, where sensors can be added on a plug-and-play basis. All experimental data are stored in spreadsheets, which can be transferred to common spreadsheet... 

INAA, gamma counting, XRF, etc.) cannot be performed manually. One is led to question whether reliance on computer control, treatment of complex analytical instrumentation as black boxes and their operation by less well-trained and less qualified operators has a negative impact on the quality of output. One should also consider the performance of the vast proliferation of off-the-shelf commercial statistical and spreadsheet software, as well as custom-made software and conduct verification with model sets of data. One has to be aware that algorithms used as basis for commercial software associated with analytical instruments may be philosophically different from those utili-lized by the analytical scientist. Software, custom-designed for the author for FAAS calculations was rigorously tested with model input data and manual calculations. 

The second application of this spreadsheet is to the improving and even the design of basis sets. The procedure is illustrated in Figure 2.13. All that is required is the... 

Exercise 2.8. Application of the general spreadsheet to design new basis functions. 

The remainder of the design of the spreadsheet for the 4-31) basis is closely similar to the detail described for the double-zeta Slater basis and so is not described, further, in this exercise. 

The use of Gaussian sets, designed for 1 s orbitals [the Slater orbital, for this case] to model the actual radial functions for different atoms as in Figure 3.10 and 3.11 is quite different from the application of different 1 s Gaussian basis sets to model Slater functions for the higher atomic orbitals, which we have considered previously. In fact, this approach can be applied quite generally and it is worth examining how to apply this spreadsheet to other cases. 

Figure 3.13a Two conditions of the worksheet 2s in fig3-13.xls. Approximations to both the Is and 2s orbitals in hydrogen are made using the same sto-3g) basis of Table 1.6. This leads to the indifferent agreement shown in the first diagram, which is improved dramatically when SOLVER is applied to minimize K 3 with respect to the coefficients and exponents of the basis set in cells C 6 to E 7. The Is worksheet is not shown. Note that the design of the spreadsheet is based on fig3-l l.xls, but now with both coefficients C and Ci redundant and set to 1.0. Note, too, especially, the changed constants, J 7, J 8 and J 9, on each of these spreadsheets.

Exercise 4.12. Extend the design of the spreadsheet fig4-10.xls and calculate the Is orbital energy in hydrogen using the remaining sto ng) basis sets in Table 1.7, proposed by Huzinaga. 

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