Re: CCL:Uss and Upp

[Wang Youliang <wangyo { *at * } chims1.CHIMCN.UMontreal.CA>]

 On Fri, 17 Nov 1995, Hr Dr. S. Shapiro wrote:
 > 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
 > toukie { *at * } zui.unizh.ch
 >
 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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