EIGEN

MOZYME works with localized molecular orbitals. To allow the canonical molecular orbitals, or eigenvectors, to be displayed, EIGEN should be used. It does not cause anything to be output, but it does modify the output generated by other keywords.

Keywords affected by EIGEN are:

• VECTORS
: on its own, VECTORS will print out the localized molecular orbitals; if EIGEN is also present, then VECTORS will print out the eigenvectors (and eigenvalues).