Dear all
i'm trying to calculate Bader charge in a bioinorganic system containing Mg2+, but my output file i have some charges = 0 (expecially on H atoms).
I have read some posts about including all the core electrons in order to avoid zero charges, but i'm not able to get different results with Gaussian09 also changing some keywords in order to include all the electron.
could you help me to solve this problem?
thanks
Jacopo
Zero Charge with Gaussian Cube
Moderator: moderators
Re: Zero Charge with Gaussian Cube
We have no experience with Gaussian ourselves. I remember some past discussion of a tag like
cube=(full,size,density)
to output a full density on a grid of the specified size.
cube=(full,size,density)
to output a full density on a grid of the specified size.