Subject: dipolar mements

From: Massimo Trotta <[email-masked]>
Date: Fri, 2 Aug 1996 11:37:30 +0200 (MET DST)

Dear all,
	I'm studying the dipolar moments of some organic molecules in the
 ground and first excited states using semi-empirical calculations
(on Hyperchem 4.0) and I have a couple of question regarding those calculations:
a) I decided to use ZINDO/1 as semiempirical method (available methods are
CNDO, INDO, MINDO3, MNDO, AM1, PM3, ZINDO/1 and ZINDO/s), but the choice was 
not made on how appropriate is the method for evaluating dipolar moment. Am I
doing right? is there any reason for choosing this or that SE method for the
dipolar moment calculations?
b) In evaluating the dipole moment in the excited state I select the option
_Next Lowest_ in the SE option dialog box. Should I work with _Unrestricted 
Hartree Fox_ to get more accurate number or _Restrictes HF_ gives the same accuracy as well?.
c) How can I display, in hyperchem or with some other software (freeware)
the dipolar moments as spacial vectors overlapped on the molecules?
Any indication is welcome.
	will summarize. 

massimo
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!   Massimo Trotta                                             ! 
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