Summary for sp PCM calculation on a H transfer TS
- From: Alessandro Contini
- Subject: Summary for sp PCM calculation on a H transfer TS
- Date: Mon, 01 Dec 2003 12:30:12 +0100 (CET)
Hi, here is a summary of the answeres I got for the topic "sp PCM
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,
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