MaxIT Classic Manual de usuario descargar pdf (Pagina 22)

Now we should be able to optimize structures, so we should take the next step and see

how to handle charged molecules with PC-Gamess.

To advice program to calculate with pos./neg. charge we have to add ICHARG=x in

$CONTRL grp., where x is a pos./neg. numerical value of demanded charge.

Let's exercise it on methylamine.

This example incredible show the didactical strength of PC-Gamess.

Here we see from theory expecting behaviour.

Anion, maximal repulsion of free electron-pairs. Cation, planar geometry.

Examples-Charges

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MaxIT Classic Manual de usuario Pagina 22