Subject: Uss and Upp

From: "Hr Dr. S. Shapiro" <[email-masked]>
Date: Fri, 17 Nov 1995 15:04:34 +0100 (MET)

Dear Colleagues;

     Is anyone familiar with the abbreviations "Uss" and "Upp" as they might
apply to physical or quantum chemistry?  They have units of eV, and may refer
to something relating to spectroscopy, but as of this writing I haven't been
able to find any useful definitions or descriptions of "Uss" and "Upp".

     Thanks in advance to all responders.

Sincerely,

(Dr.) S. Shapiro
ZH, CH
[email-masked]

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From: Taisung Lee <[email-masked]>
Date: Fri, 17 Nov 1995 09:31:53 -0500 (EST)

Hi,

   As I know, Uss and Upp are used in semiempirical methods as 
one-electron parametrical energy.  You can find them in semiempirical 
parametrization papers.

Taisung Lee

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From: Wang Youliang <[email-masked]>
Date: Fri, 17 Nov 1995 11:43:51 -0500 (EST)

>      Thanks in advance to all responders.

Uss and Upp are the core integrals for s and p orbitals respectively, which
are parameterized according to related spectrosocpy data in the different
scheme, such as CNDO, INDO, AM1, PM3,.....

You can easily find the definition in any book or paper which describes
the semi-empirical calculations.
For example, PM3, by J. Stewart, J. Comput.Chem. Vol.10 (2), 209 (1989).

Good lucky.

Y. Wang

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