Subject: Semiempirical Magnetic Moments - Summary

From: Gustavo Moura <[email-masked]>
Date: Fri, 03 Nov 2000 17:50:30 -0500

Dear CCL readers,
	a few days ago I posted a message asking for
information about the semiempirical calculation
of magnetic moments. I thank Serguei Patchkovskii and
Jens Spanget-Larsen for their answers.
	Sincerely yours
			Gustavo Moura
		[email-masked]

Original Message:

Dear CCL readers,
	I am looking for material (papers, books, WebPages?, etc)
describing the semiempirical (CNDO and/or INDO) evaluation of
magnetic moment integrals. I already found material describing
the semiempirical calculation of electric dipole moments and
now I need material describing the evaluation of magnetic moment
integrals. I am also interested in knowing about the origin
dependence of such semiempirical integrals and how to solve it
(are there semiempirical GIAOs?).
	Thank you very much in advance.
	Sincerely yours,
			Gustavo L.C. Moura
		   [email-masked]

Answer #1 (Serguei Patchkovskii):

Try: http://www.cobalt.chem.ucalgary.ca/ps/thesis/

It deals with MNDO, but the integrals should be a superset of
those you'll encounter in CNDO and INDO.

/Serge.P

---
Home page: http://www.cobalt.chem.ucalgary.ca/ps/

Answer #2 (Jens Spanget-Larsen):

Regarding semiempirical evaluation of magnetic moment integrals, some early
applications of "Linderberg's Relation" come to my mind:

J. Linderberg: Chem. Phys. Letters 1, 39 (1967)
J. Linderberg, J. Michl: J. Am. Chem. Soc. 92, 2619 (1970)
S. M. Warnick, J. Michl: J. Am. Chem. Soc. 96, 6280 (1974)
E. Dalgaard, J. Linderberg: Int. J. Quantum Chem. 9S, 269 (1975)
E. Dalgaard, J. Linderberg: J. Chem. Phys. 65, 692 (1976)

A more recent example is J. Spanget-Larsen: Theor. Chem. Acc. 98, 137 (1997)
[equation (46) on p. 143].

Yours, Jens >--<

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
Department of Chemistry             +45 4674 2710  (direct)
Roskilde University (RUC)   Fax:    +45 4674 3011
P.O.Box 260                 E-Mail: [email-masked]
DK-4000 Roskilde, Denmark   http://www.rub.ruc.dk/dis/chem/psos/
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=