Subject: ECPs in DFT

From: [email-masked] (Tom Cundari)
Date: Mon, 13 Oct 1997 10:23:51 -0600

Fellow Net-tenders,

Last week I inquired about ECPs in DFT.  I got several responses, and info
from Georg Schreckenbach alerting me to an earlier question & summary in
the CCL on a similar topic.
Here are the responses.

Sincerely,

Tom Cundari

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From: Mikhail Gloukhovtsev <[email-masked]>

Tom, you can find some comparisons of DFT(B3LYP)/ECP results on
Fe-containing species with those computed at
other levels of theory in JPC, 1997, 101 A, 316.

Best regards,
                                     Mikhail
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From: "Dr. Heinz Schiffer" <[email-masked]>

Hi Tom,
have a look at :
Christoph van Wuellen
On the Use of Common Effective Core Potentials in
Density Functional Calculations. I. Test Calculations
on Transition-Metal Carbonyls
Int. J. Quantum Chem. 58 (1996) 147-152
Hope this helps,
Ciao
Heinz
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From: Tor Karlsen <[email-masked]>

  Hi,

Here is another ref. on HF derived ECP's:
C. V. Wullen, International Journal of Quantum Chemistry ,Vol 58,
p.147-152 (1996)
I guess the Hay et al. paper you refer to is the one in: J. Phys. Chem.,
99, p.17085-17087 (1995)

You should check the CCL archives because I think someone posted a
similar request earlier this year.

Yours
Tor Karlsen
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Date: Sun, 12 Oct 1997 12:35:39 +0200 (MET DST)
From: Jauoad El Bahraoui <[email-masked]>
Subject: RE: ECPs in DFT
To: [email-masked]
MIME-version: 1.0

Hi!

here you have some articles, about application of ECP in DFT Calculation
for Transition Metals complexes:

1.- "Structural and Ab Initio Studies Of Ag-Ag Bonding
     In The Silver(I) Dimer Bis-M-(5,7-Dimethyl[1,2,4]Triazolo[1,5-
     A]Pyrimidine)Dinitrato Disilver(I)"
     J. El-Bahraoui, J. Molina Molina, M. A. Romero, J. M. Salas, M.
     Quiros,A. M. P Sanchez, R.Faure.
     J.Mol.Structure., 1995,  354, 189.

2.- "Binuclear Pt(II) Triazolopyrimidine Bridged
     Complexes. Preparation,Crystal Structure,
     NMR Spectroscopy and ab initio MO Investigation
     on The Bonding Nature of Pt(II)-Pt(II) Interaction
     in Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}."
     Jorge A. R. Navarro , M. Angustias Romero, Juan M. Salas,
     Miguel Quiros, Jaouad El-Bahraoui, Jose Molina and Bernhard Lippert.
     Inorg.Chem. 1996, 35, 7829-7835

3.- "Electronic Structure of Pi-Allyl-Palladium and
     Pd2x4 (X = Cl, Br, I) Models Systems : A Rhf And
     Density Functional Theory Study."
     J. El-Bahraoui, J. Molina Molina, D.Portal Olea
     J.Mol.Structure Accepted

4.-"Ab Initio Studies of Ag-Ag Bonding In The Silver(I) Dimer
    bis-Mu(5,7-Dimethyl[1,2,4]Triazolo[1,5-A]Pyrimidine)Dinitrato
    Disilver(I) : a RHF and Density Functional Study."
    J. El-Bahraoui, J. Molina Molina, D.Portal Olea
    J.Phys.Chem Accepted

Hope this help

sincerly,
Jaouad El-Bahraoui

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From: "Fred P. Arnold" <[email-masked]>

Fred reports that "DeMon, from Dennis Salahub at U. Montreal contains a
number of ECP with associated valence basis set + fitting functions."
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From: [email-masked] (Georg Schreckenbach)

Dear Tom,

a while ago, I had posted a related question on the CCL about
the transferability of HF potentials to DFT. Besides the reference
by Hay et al., there is one more reference by Christian van
Wuellen (in principle van Wüllen, i.e., "Umlaut-U"),
Int. J. Quant. Chem., 1996, 58, 147. They show that there is
transferability. I attach the summary message as a separate
mail (was on the CCL on Feb.20). It is quite instructive, I think.
   If you look, however, for people just using ECPs and DFT, then there
are many since this stuff is readily available in programs like
Gaussian. See, e.g., Martin Kaupp (I assume he will answer you
as well ...), other people from Salahub's group (well, to be
precise, Kaupp was with Salahub a while ago but isn't anymore),
Frenking's group, ...

Best regards from Georg
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Georg also reports that a similar question & attendant summary was posted
by him in February of this year, so that the archives will contain this
info.

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Bill Davis ([email-masked]) reports that work on developing/applying
ECPs to DFT is forthcoming from his Ph.D. work; so, be on the look-out for
that.

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Tom Cundari                                           Department of Chemistry
Associate Professor                                The University of Memphis
e-mail:[email-masked]           Memphis, TN 38152-6060
phone: 901-678-2629
FAX: 901-678-3447
http://www.chem.memphis.edu/umchem.html

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