[molpro-user] DFT-SAPT shifts

ERSIN YURTSEVER eyurtsev at ku.edu.tr
Tue Aug 4 08:13:13 BST 2009


Hi

In DFT-SAPT,

is  the shift defined as d=Experimental IP-(-Energy of HOMO) or is it the other way around?

Is the unit of the shift hatree or eV?

thanks  




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