Subject: Summary --- Polarization functions for transition metals

From: "Dr. Zhengwei Su" <[email-masked]>
Date: Fri, 03 Nov 1995 12:56:15 -0500 (EST)

Summary --- Polarization functions for transition metals

My sincere thanks to the following for their replies:

J. Lohrenz 	([email-masked])
S. Dapprich     ([email-masked])
A. Ehlers       ([email-masked])
P.-O. Norrby    ([email-masked])

All point to the following paper:

A. W. Ehlers, M. Boehme, S. Dapprich, A. Gobbi, A. Hoellwarth, V. Jonas, K.
F. Koehler, R. Stegmann, A. Veldkamp and G. Frenking, Chem. Phys. Lett.
1993, 208, 111.

The values for Fe, Co, Ni are 2.462, 2.780 and 3.130 resp.

The reply from Dr. P.-O. Norrby has additional information and his message
is included here in its entirety:

        There are, but of course only for use with specific basis sets.
Frenking et al. have optimized the simplest possible type of f-functions
(just 1 gaussian) for use with one of Hay & Wadt's ECP:s, I believe you
could use them with, for example, LANL2DZ.  The reference is "Ehlers et
al., Chem.Phys.Lett. 208 (1993) 111", the single gaussian exponents for Fe,
Co, and Ni are 2.462, 2.780, and 3.130, respectively.
        I have, by personal communication, got more extensive polarizations
for other TM's, you could try to make a literature search for Margareta
Blomberg and Per Siegbahn, that should give you some pointers.

> My original question:
>
> Dear CCLers:
> 	Are there optimized parameters for f-type polarization functions
> for first-row transition metals such as Fe, Co and Ni?  Any pointers
> will be appreciated.
> 
> Z. Su
> SUNY at Buffalo
>