Subject: Summary about MOPAC.

From: [email-masked]
Date: Wed, 07 Sep 1994 04:05:13 -0600 (CST)

Dear Netters:

Last week I asked if there was anything in the literature
about how to use MOPAC's keywords, how to find Transition
States, etc.

According to the replies I received there 4 major sources
of information about how to use MOPAC:

1) Mopac's manual.
2) "Handbook of Computational Chemistry" by Tim Clark, Wiley
   and Sons, N.Y., 1985, pp. 152-188
3) "MOPAC: A Semiempirical Molecular Orbital Program" by
   James J. P. Stewart, Journal of Computer-Aided Molecular
   Design, Vol. 4, pp. 1-105 (1990)
4) "Semiempirical Molecular Orbital Methods" by James J. P.
   Stewar, Reviews in Computational Chemistry Vol. 1 (Boyd
   and Lipkowitz)

In addition to these references, I did some literature search
myself and I found 6 publications contain general information
on semiempirical calculations.

1) Deward, M.J.S.; Healy, E.F.; Stewart, J.J.P.
   "Location of Transition States in Reaction Mechanisms"
   J. Chem. Soc., Faraday Trans. 2, 1984, 80, pp. 227-233

2) Gundertofte, K.; Palm, J.; Petterson, I.; Stamvik, A.
   "A Comparison of Conformational Energies Calculated by
   Molecular Mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21,
   and ChemX) and Semiempirical (AM1 and PM3) Methods"
   J. Computational Chemistry 1991, 12, pp. 200-208

3) Rios, M.A.; Rodriguez, J.
   "Semiempirical Study of Compounds with O-H--O Intramole-
   cular Hydrogen Bond"
   J. Computational Chemistry 1992, 7, pp.860-866

4) Orti, J.; Branchadell, V.; Ortun~o, R.M.; Oliva, A.;
   Font, J.; Bertran, J.
   "Theoretical study of the regioselectivity in the
   Diels-Alder reactions of protoanemnin with substituted
   dienes"
   J. Molecular Structure (Theochem) 1993, 284, pp. 37-41

5) Jurema, M.W.; Shields, G.C.
   "Ability of the PM3 Quantum-Mechanical Method to Model
   Intermolecular Hydrogen Bonding between Neutral Molecules"
   J. Computational Chemistry 1993, 14, pp. 89-104

6) Rzepa, H.S.; Yi, M.Y.
   "An AM1 and PM3 Molecular Orbital and Self-consisted
   Reaction-field Study of the Aqueous Solvation of Glycine,
   Alanine and Proline in their Neutral and Zwitterionic Forms"
   J. CHem. Soc. Perkin Trans. 2 1991, pp.531-537

These references cover different topics that many of you are
interested in. I've read a lot of messages requesting infor-
mation about hydrogen bonding, if this calculation is better
compare to this other, etc.

I truly hope that all this information that I am providing
here will be useful for you.

Thanks to all of you that e-mailed me answering my questions.

Sincerely,

Guillermo A. Morales
Department of Chemistry
Louisiana State University
Baton Rouge, LA. 70803-1804

Phone: (voice) 504/388-2706
       (fax)   504/388-3458

E-mail: [email-masked]