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Hi,
I am working on a molecule to calculate local fukui
function but with some methods (MPA,NPA,HPA) the values be negative and I
can't compare the reactivity of the nucleophilicity or electrophilicity of
atomes in molecule. I have seen some articles that calculated the frontier
molecular density that HOMO and LUMU is like f(+) and f(-) with
positve values. Could you tell me what keyword to use the calculation
molecular density in G03 I tried with keyeord :pop but the gaussian does't
work? and How can find them in the output results.
I express my thanks for your time and generous help.
Sincerely yours
M.Haghdadi |