#253 subset with cube file

[Francesco Pietra]

My commands with the cube file for HOMO of a set of molecules that constitute the QM part of a QM-MM simulation:

load "filename.xyz"
isosurface cutoff 0.04 "filename.mo495a.cube"

whereby the orbitals are shown for only a part of one of the molecules of the said set. By decreasing the cutoff, more atoms are included, until, by continuing to decrease the cutoff, the complete wafefunction is deat with.

My question is whether a subset of atoms can be selected that is not the one shown with cutoff 0.04, while not including this one. i.e., showing a different portion of the wavefunction.

thanks for advice

[Bob Hanson]

if you send me a link to the associated files, I could see what is going wrong there.