ABSTRACT
I don’t show the input and relevant output file for every single calculation, only in cases where I introduce something new. For example, in Section 5.2 we first encounter molecular electrostatic potentials (Figure 5.3a), and in Section 5.3 we first encounter geometry optimization input (Figure 5.7) and output (Figure 5.8). It is then understood that to make, for example, Figure 4.7a you need to:
1. Optimize LiH by using the same keywords as in Figure 5.7 but different coordinates in $data
2. Use this geometry when computing the electrostatic potentials using the same MacMolPlt input as shown in Figure 5.3a, except that the maximum potential value is 0.05 au (as indicated in the figure caption of Figure 4.7a) instead of 0.8 au
First, I would like to make some general comments on the GAMESS input.
