Subject: interpreting mulliken population analysis output

From: Rajarshi Guha <rxg218.-at-.psu.edu>
Date: 05 Dec 2003 15:08:53 -0500

Hi,
  I'm trying to evaluate condensed Fukui indices using a mulliken
population analysis (using the mullik option in Mopac 7.01).

I have been referring to the Mendez et al, JACS, 1994, 116, 9298-9301
and they mention that to calculate, say f^{+}_{Ak} I need the charge of
the kth atom in molecule A which they mention may be obtained by a
Mulliken gross population analysis. 

The Mopac output has two sections:

MULLIKEN POPULATION ANALYSIS and 
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS. 

I'm not sure which section I should take the values for the charges
from. If its the latter then extraction is not difficult. 

However if I need to use the former section I'm not sure as to how I
should interpret the output. Would anybody have any pointers as to how I
could interpret the MULLIKEN POPULATION ANALYSIS section of a Mopac run?

Thanks,
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Rajarshi Guha <rxg218.-at-.psu.edu> <http://jijo.cjb.net>
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Every little picofarad has a nanohenry all its own.
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