Dear,

I am using Dmol3 to plot the molecular orbitals properties. However, I want to know where I can find the coefficient from the atomic orbital.

For example, when there is a metal in the molecule, the d orbitals must play the key role in interacting with the neighboring atoms. So, I want to known which d and, how many d orbitals will contribute in the plotted molecular orbitals. In the MO files, named xxx.grd, there is no coefficent of the atomic orbitals. Is there any method to help me get the coefficient?

Any suggestions should be appreciated

Thanks

ZEOZHOU