Multiwfn forum

BlueTile

Member

Registered: 2021-01-15

Posts: 2

Electron Density Difference

Hello,
    I am trying to follow example 4.5.5 to plot the electron density difference. I have an oxide material, say A-O2. I have this material optimized, and using the molden file, Multiwfn gave me the wfn. I understand that I also need wfn files for the constituents; however, O2 is not the same configuration as it is in A-O2. If I remove A from the A-O2, and then optimize, then I will simply end up with O2. So, is the procedure to get a wfn for the components without optimizing? How would I get a wfn without optimizing, as the wfn is from the molden, which came from the optimization?
Thanks for your help.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Electron Density Difference

After removing A from the A-O2 in its optimized geometry, you should simply carry out a single point task for O2 part. DO NOT optimize O2, otherwise the coordinate of O2 will be changed, and then the density difference of rho(A-O2) - rho(A) - rho(O2) will be meaningless.

BlueTile

Member

Registered: 2021-01-15

Posts: 2

Re: Electron Density Difference

Thanks very much!