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Re: Separating dispersion and binding energy

Alex Granovsky
gran@classic.chem.msu.su


Dear Pejer,

this sounds really strange!
Could you please provide your energy data for monomers and for dimer at MP2 and DFT?

Kind regards,
Alex Granovsky



On Sun Jun 1 '14 10:17am, pejer wrote
-------------------------------------
>Dear Firefly user,

>In order to find binding energy, energy of dimer which consists of two molecules, and energy of each monomer were calculated. After I got those values, I did this subtraction: E binding = E dimer - (E monomer1 + E monomer2).
>Two methods were used: RHF/MP2 and DFT/B97D (+dispersion correction for dimer). Actually, I found that E binding from B97D was hundred times higher (in kcal/mol) than MP2. I realize that I could not compare those two directly because dispersion energy was counted in. Did I miss something for binding energy calculation from E DFT-D?

>Thank you.

>Best regards,


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