Mulliken labels

From: Jason Sonnenberg <jsonnenb_at_email.domain.hidden>
Date: Thu, 6 May 2004 20:09:27 -0400 (EDT)

Dear Group,

Has anyone else run into problems with incorrect mulliken labels for
molecules of octahedral symmetry? The 1 and 2 mulliken labels are
consistently switched for both molecular orbitals and vibrational
frequencies in the actinide hexaflorides we just ran in ADF 2003.01.

Jason Sonnenberg
Received on 2004-05-07 02:09:38

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