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From: "Miguel Lores Moreira" <miguel@ismm.edu.cu>
To: <chemistry@www.ccl.net>
Subject: RV: CCL:G:Summary : ab initio NMR calculation (paramegnetic system)
Date: 	Fri, 22 Jan 1999 20:31:57 -0500
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-----Mensaje original-----
De: Alessandra Villa <ale@sg2.csrsrc.mi.cnr.it>
Para: chemistry@www.ccl.net <>
Fecha: viernes 22 de enero de 1999 2:14
Asunto: CCL:G:Summary : ab initio NMR calculation (paramegnetic system)


>
>I thank you all the persons that answer me and try to help me
>I summary the answers (4) , maybe it could be halpfull some someone else.
>Best Regards
>                      Alessandra
>
>Questions:
>>
>> Dear All,
>>
>>         I wonder if someone have performed ab initio NMR
>> shielding tensor calculations on paramagnetic compounds by means of GIAO
>> or CSGT methods.
>>        Could you point me some paper concerning the argument? or could
you
>> write me your knowledge about the reliability of GIAO and CSGT NMR
>> shielding tensor calculations on paramagnetic molecules?
>>        I will summary all the answers.
>>        Thank you
>>
>>  Alessandra
>
>Answers:
>
>***************************************************************************
**
>From: "Y. Tantirungrotechai"
>
>You might like to ask Dr. K. Ruud who implement GIAO in Dalton.
>
>I asked to Dr. K. Ruud, follow his answer
>From:Kenneth Ruud
>
> As far as I know from reading about the NMR of
>paramagnetic molecules, there are no problem in calculating the
>NMR parameters of such compounds. There might be important higher-order
>contributions from e.g.spin-orbit coupling. However, these may aso be
>calculated with e.g. Dalton.
>The main problem is normally that programs cannot easily or accurate treat
>open-shell systems. Dalton should be able to do a fair job on these
>systems.
>
>***************************************************************************
**
>From: Georg Schreckenbach
>
>I have read statements like "truly
>quantitative calculations of chemical shifts for paramagnetic compounds
>have not yet been reported" (B=FChl et al., J. Comp. Chem. 1999, 20, 91)
whi=
>ch supports this view.
>
>***************************************************************************
**
>
>From: Douglas J. Fox
>
>  Cheeseman, et. al. looked at this when implementing the procedures for
>Gaussian94.  J. Chem. Phys. vol 104, pp 5497 (1996).
>***************************************************************************
**
>
>From:Noah W. Allen, III
>
>You might want to check a review article by A.C. de Dios found in the
>"Journal of Progess in NMR Spectroscopy", 82 (1985) 5035.  It's an
excellent
>source of review for this material.
>
>***************************************************************************
****
>  Alessandra Villa                            ale@sg2.csrsrc.mi.cnr.it
>  PhD-Student
>  Dipartimento di Chimica Fisica ed Elettrochimica
>  Universtita' degli Studi di Milano
>  via Golgi 19
>  20133 Milano-Italy
>***************************************************************************
****
>
>
>
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