By Charles M. Quinn

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Additional resources for Computational Quantum Chemistry: An Interactive Guide to Basis Set Theory

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Simpson's rule applied to the calculation of the normalization constant of the H-ls radial orbital. xls. Enter 0 in cell $A$2. 2, format the column, using Ctl/spacebar to select all the cells in the whole column. With the whole column selected, set the text colour to a personal choice, here black, choose centred and integer formats for all entries using the appropriate toolbar icons. Select $A$22. Choose the EDIT/FILL/SERIES command, select column, then step value -- 1 and stop value = 32003. 0 in $B$2.

25. Just as with Slater orbitals, it is common practice to use polarization functions as necessary and thus the adding of d-type components to the representation of ns and np orbitals and so on, limited only by the capacity of the computer used, are further extensions of basis set theory. 27 is good and prompts the question as to why there is benefit in the use of the Dunning (4s/2s) function. The split-basis approach introduces flexibility in molecular calculations so that more effective modelling of molecular valence electron densities can be had.

As before, attempt to restore the hydrogen match, by substituting the Slater exponent value for the 2s orbital in hydrogen in cells $G$3 and $G$7. 21. 20. Only the general feature of the valence region behaviour of the exact hydrogen function is reproduced. 21, emphasize the great distinction between the approximations for the l s and 2s orbitals. Since there is no attempt to reproduce the nodal behaviour of the numerical functions, both the Slater and Isto-ng) basis sets are deficient, although as you can see, they agree with each other.

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