Multiwfn forum

Dear Prof. Tian Lu,

I hope this message finds you well.

I have generated UV-Vis spectrum using both Multiwfn and GaussView. However, I have observed a discrepancy in the epsilon values obtained from the two different computational tools.

Would you be so kind as to elucidate the formula that Multiwfn employs for calculating epsilon values from oscillator strengths?

Hi sir, we can calculate interaction energy by energy of optimized complex AB - energy of isolated (A+B (in the complex geometry). Is binding energy calculated by difference of optimized complex energy and its parts also isolately optimized  like energy of optimized complex AB - energy of optimized A - energy of optimized B? and is complex energy and interaction energy same?

BSSE corrected binding electronic energies are calculated by adding BSSE correction to the binding energy. Do the BSSE corrected binding Gibbs free energies are calculated in similar manner by adding the BSSE correction value we get from counterpoise single point energy calculation to the binding Gibbs free energy i.e., delta_G_BSSE-corrected = delta_G + E_BSSE-correction

Hi, from MP2 calculation output file I only get HOMO LUMO orbital energies at SCF density. Is this possible to get orbital energies and HOMO LUMO gap at MP2 level in ORCA?

Hi, how to increase specific metal atom size in a complex in VMD graphics as certain heavier metal atoms appear smaller than carbon in figures obtained from VMD.

I am calculating binding Gibbs free energy for Li doped C48, but in ORCA for single Li atom I get Final Gibbs free energy   ...   inf Eh.