[Pw_forum] spilling parameter in Lowdin - how to assign the charge that went into Nirvana ?

Konstantin Kudin konstantin_kudin at yahoo.com
Tue Mar 20 03:37:38 CET 2007

 Hi all,

 I am encountering an issue where the charge that is missing from the
total Lowdin charge sum due to the non-zero spilling parameter is very
important for me. For example, 1% of missing charge may not sound that
bad, unfortunately, these missing charges will mostly come from the
negative ions which happen to be diffuse.

 Is there any way to assign it back ? For example, by entirely
projecting the remaining charge onto overlapping diffuse Gaussians that
would be roughly proportional to the atomic radii? Or, perhaps, there
is some other solution out there?

 Any ideas?


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