Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: Separating dispersion and binding energy

Alex Granovsky

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,

[ Previous ] [ Next ] [ Index ]           Mon Jun 2 '14 6:14pm
[ Reply ] [ Edit ] [ Delete ]           This message read 587 times