Hello.

I found over the internet that on earlier versions of DMol3 there existed the "Atom_Calculation" keyword which allowed the user to have complete control over the design and generation of basis sets by specifying an .inatom file.

Specifically, I would like to start a DMol3 calculation with a different electron occupation on the atomic orbitals. Since "Atom_Calculation" is no longer listed as a valid keyword on MS 2016 reference guide, is there a way to do this?

Thanks in advance for your time and answers.

Regards,
David