Multiwfn forum

Dear All,

I am doing some studies on VASP. I was wondering, is are there any types of analyses which are support periodic wavefunctions produced by VASP? As I see in "A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn" that Multiwfn supports CONTCAR and .chg files. However, I see no examples on VASP implementation.   

Thanks in advance for your response.

Dear All,

I am trying to perform the following:

Hole-electron/hole-only distribution, CT ratio, oscillator strength and Coulomb attractive energy. It seems that Multiwfn can perform the Hole-electron/hole-only distribution. However, is there a subsection in the manual to give a tutorial about it? Regarding the Oscillator strength, it should be easily findable in the TDDFT. The coulomb energy, should be the the interaction energy - deformation energy. However, how can the CT ratio be found?

If anyone has any insight, it would be appreciated.

For reference, this is what I want to achieve.

Angew. Chem. 2023, 135, e202304931

Dear All,

I am working on a project involving excitations via TDDFT calculations. As such, I want to calculate the lifetime of the excited states. Can this analysis be done using Multiwfn?

The following is an explanation of what is needed for the analysis, taken from a previous paper.