electron affinities in P3 method
- From: "vgomzi" <vgomzi)at(pharma.hr>
- Subject: electron affinities in P3 method
- Date: Mon, 12 Jan 2004 16:50:09 +0100
partial third-order propagator method (P3) as implemented in Gaussian 98
program code and described in several papers of V. Ortiz has recently
successfully been used for calculation of ionization potentials of molecules
by choosing IOp(9/11=10010) modification of ROVGF keyword.
Now, I'm interested what should that IOp mean, since in G98 IOp list there
is no such value described and therefore I'm not sure what is the numerical
meaning of the above procedure.
Furthermore, has anybody tried to calculate electron affinity of a compound
using the same method? (Or do any of the readers know of such a work?)
If yes, what would be the relevant IOp modification for such a
(I apologize if the question is trivial.)
Please, respond to my e-mail.
I thank You very much in advance,
Vjeran Gomzi, Ph.D. Student,
Department of Biophysics
Faculty of Pharmacy and Biochemistry,
Ante Kovacica 1,
tel. +385 1 4812128
fax. +385 1 4856 201