Subject: Mopac and electron densities.

From: [email-masked]
Date: Sun, 05 Feb 1995 01:06:55 -0600 (CST)

Dear colleagues:

I'm using MOPAC6 to calculate the atomic electron density in indole.
I found that the atomic electron densities calculated by MOPAC are quite different from those
reported in the literature (Theoret. Chim. Acta, 1970, 16, 22-32). For instance, Mopac reports
that the electron density for the N atom in indole is 5.2213 (using AM1) while the one reported
in the literature is 1.69.
Could anybody please tell me why  the huge difference?
I'll post a summary.

Thanks a lot in advance.

Guillermo.

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Guillermo A. Morales                        Phone:(504) 388-2706
Chemistry Department                        Fax:  (504) 388-3458
Louisiana State University
Baton Rouge, LA. 70803-1804                 E-mail: [email-masked]
U.S.A.
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