Summary for sp PCM calculation on a H transfer TS

Hi, here is a summary of the answeres I got for the topic "sp PCM
 calculation on
 a H transfer TS"
 Thanks Giovanni for your suggestion; SP calculations could be done by g03
 versions) by specifying the keywords scrf(pcm,read) and SphereOnH=N in the
 "read" section, were N is the number of the atom to be explicited.
 geometry optimization this keyword works with versions post B.05 (a bug
 g03 to "forget" the explicited atom after the first iteration).
 Thanks Jeremy, SP calculations and geometry optimization can be performed
 PCM by specifing different topological models for atomic radii, such as
 radii=pauling or radii=UFF; such models consider all atoms to be explicit.
 Thanks Olga, who suggest the use (and maybe the comparison) of COSMO
 model, wich permitted the obtainment of excellent results (see ref.
 Synergy between the H-bonds, R.D.Bach,,
 C.Thorpe, O.Dmitrenko, J.Phys.Chem.B. 2002, 106, 4325-4335. and Effect of
 a Charge-Transfer Interaction on the Catalytic Activity of
 Acyl-CoA Dehydrogenase: A Theoretical Study of the Role of Oxidized
 Flavin. Dmitrenko, O; Thorpe, C;  Bach, R.D. J.Phys.Chem.B. 2003,
 107(47), 13229-13236.)
 And thank you all
 Alessandro Contini, Ph.D.
 Istituto di Chimica Organica "Alessandro Marchesini"
 Universit` degli Studi di Milano, Facolt` di Farmacia
 Via Venezian, 21 20133 Milano
 Tel. +390250314480 Fax. +390250314476
 e-mail alessandro.contini<<at>>