Dear all,
I know DMol3 print the coefficients of the Molecular Orbitals using the corresponding keyword (Print eigenvectors). However this only works for non-periodic structures since, when applied for periodic ones, I get this error message in the .outmol file: "ERROR: DMF real array not allocated and can not be read!". [I am using the version of DMol3 included in Materials Studio 2016].
How can I get the eigenvectors for periodic structures?
Thank you in advance for your time and answers.
David