You have to vary the basis (for example H) and see how it affects the
total energy of the system of interest (e.g. C6H6).
For isolated atom, the longer the basis the better, which is not the
case for a complex system where overlap with other bases may occur.
Longer basis is also required for
OK, but it's a trial and error thing - there isnt an automated way of
specifying one element in a particular environment, and having the
PAO.Basis block optimised for you - you start with the isolated atom
parameters in this block and 'tweak' them manually.
By longer basis I'm guessing you mean th
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