Subject: MOPAC and spin density

From: Michele Lunelli <[email-masked]>
Date: Thu, 29 Aug 2002 16:43:51 +0200 (CEST)

Hi all,
how is calculated in MOPAC the unpaired spin density
for odd electron systems, performing ROHF calculation
(i.e., using the ESR keyword)? I assume it is
calculated as described in Medrano et al., J. Phys. B,
26, 827-833 (1993). Is this correct?

Thanks in advance,
Michele Lunelli

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