Box Size and Memory

Matt W mattwa... at
Fri Jul 20 09:23:29 UTC 2018

Total memory requirements for the grids will scale with the volume of the 
cell. How important the grids are compared to other things depends mainly 
on the cutoff of the grids vs the gaussian basis set size.


On Wednesday, July 18, 2018 at 9:22:51 PM UTC+1, James Dean wrote:
> Hello,
> In a nonperiodic calculation, what is the expected relation between box 
> size and memory consumption? I would expect that it would be higher, since 
> there is more space to account for, but how significant should I expect 
> this effect to be compared to other things such as the number of atoms in 
> the system and the number of multigrids used?
> Thank you!
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