Thank you all.
Dear Alessandro Castini, you said, "...also consider that most of classical
dft methods are blind toward dispersive interactions (i.e. the b3lyp
predicts a repulsive instead of actractive interaction in a benzene dimer),
so you might need to properly choose the density functional." And you gave
a reference for this: "Eur. J. Org. Chem. 2008,
2808-2816 and references cited therein for examples"... But, I could not
find the document by searching. Can you kindly give the full detail of the
journal?
Regards,
jit mukherjee
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Received on Wed Jul 18 2012 - 22:30:03 PDT
