Multiwfn forum

To compute accurate Gibbs free energy, is this right approach to compute frequency at medium level and add thermal/entropy corrections from this medium level frequency calculation to the single point energy calculated at higher level? For example opt and freq job at pbe0/def2-tzvp and then add thermal/entropy corrections to single point energy computed at PWPB95 D3 def2-QZVPP level will yield better Gibbs free energy.?

From the manual I get that we select dominant component i.e Z and we have to report  only Z component of transition dipole moment (Oscillator strength) and variation of dipole moment as BetaZZZ based only on  Z component. we don't need to report total oscillator strength/tot transition dipole moment for the sake of discussion in two level model?did I get this correct or I'm making any mistake?

Thank you, sir for the explanation

Dear professor Lu, I have emailed you input and output files. I'm using Multiwfn version released on 2020-Jan-24.

Thanks it works, I was incorrectly pasting for 18 atoms while my structure has 12 atoms only

sir I have successfully produced the RMSD curves. I'm fist time doing AIMD and learning from your paper. sir do you have any script for Fig. 26 Variation of all the eighteen C-C bonds in your paper? are the bondlengths are calculated manually after every 20 fs?

Dear Professor Tian LU,
sir can you please provide instruction for how to draw the figure of  Root mean square deviation (RMSD) with respect to its optimized structure from AIMD simulations as shown in fig. 24 of your research paper "A thorough theoretical exploration of intriguing characteristics of cyclo[18]carbon: Geometry, bonding nature, aromaticity, weak interaction, reactivity, excited states, vibrations, molecular dynamics and various molecular properties"

Thanks in advance