[molpro-user] What does "delocal" do?

Seth Olsen seth.olsen at uq.edu.au
Thu Aug 30 04:20:59 BST 2012

Hi Molpro-Users,

I'm seeking some verification about what the "delocal" handle in LOCALI actually does.  Does it minimize the corresponding objective function?  For example, would using "delocal" with "method,pipek" minimize the square sum of the Mulliken populations?  With "method,boys", would it minimize the square distance between charge centres?

Many Thanks,


Seth Olsen
ARC Australian Research Fellow
6-431 Physics Annexe
School of Mathematics and Physics
The University of Queensland
Brisbane QLD 4072 Australia
seth.olsen at uq.edu.au
+61 7 3365 2816
Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

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