Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
#1 2021-01-15 23:17:26
- 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.
Offline
#2 2021-01-16 01:39:51
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.
Offline
#3 2021-01-16 02:54:03
- BlueTile
- Member
- Registered: 2021-01-15
- Posts: 2
Re: Electron Density Difference
Thanks very much!
Offline