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Dear Prof. Lu
I have tried with OfakeG...it could not serve the purpose.
Best
Jis
Thanks a lot Prof. Lu
Thank u....are the codes capable to read Orca output files?
Jis
Dear Prof. Lu
Is "complete vibrational analysis with Percent Energy Distribution" program available in Multiwfn? If so please inform me.
With best regards
Sincerely
Jis
Dear Prof. Lu
In a QTAIM study of hydrogen bonding I have used the formula EHB = -223.08(rho)+0.7423 for some systems. Now I want to linearly correlate the values of EHB with that of the V(BCP)/G(BCP) parameter to find out the R(square). Please suggest whether this type of correlation is logical or not as all these parameters such as rho, V(BCP) and G(BCP) emerge together from the QTAIM analysis (by Multiwfn) for a particular geometry.
With best regards and warm wishes
Jis
Dear Prof. Lu
Thank u so much for the reply.
Jis
Dear Prof. Lu
I have calculated the binding energy of a dimer of a palladium(II) complex considering two monomers at the optimized dimer geometry using BP86-D3 functional with def2-TZVP basis set. The binding energy calculation has given the value -30.34 kcal/mol. The QTAIM topology analysis shows two N-H...O HBs in the dimer with several other weak HB interactions and ring CPs. The HB binding energy calculations using the equation BE≈?223.08×rho(rBCP)+0.7423 (for neutral HB) proposed by you and your collaborators show that the energy of the two N-H...O HB binding energies as -5.50 and 7.07 kcal/mol. The sum of these energies is far from the computed total binding energy of the dimer. I cannot account for this difference (17.77 kcal/mol). What may be the possible reason behind these observations? Any advice from your side will be highly appreciated.
With best regards
Jis
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