Subject: Re:ECP for Lanthanides

From: Yubo Fan <[email-masked]>
Date: Wed, 30 Aug 2000 21:49:52 +0800

> Hi,
>
> I am going to deal with some reaction concerning Lanthanides. And I
> found a reference (M. Kaupp, P.v.R. Schleyer, M. Dolg, H. Stoll, J.
Am.
> Chem. Soc. 1992, 114, 8202), in which some particular ECP basis sets
> were used. These ECPs treat [Kr]_4d10_4fx as fixed core. Could you
> please tell me where can I get these basis sets. If I muse edit the
G98
> files for these basis sets based on references, how should I do.
>
> I will summarize.
>
> Thanks in advance
>
> Y. Fan

Hi,

Thanks for all reply messages. I have got types of answers.

1. Download from http://www.emsl.pnl.gov:2080/forms/basisform.html
I had tried several times before I sent a message to CCL, but
Lanthanides seem not to be supported. I tried "Samarium" and this
basisform told me the 62 element was not supported.

2. SDD basis set in G98
I tried B3LYP/SDD calculation on Samrium-containing molecules.
Unfortunately, 4d and 4f electrons are included in calculation. 4f
orbitals of Lanthanides are not involved signicantly in
lanthanide-ligand bonds. Namely, 4f orbitals can be ignored in
calculations.

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Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
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