RV: CCL:G:Summary : ab initio NMR calculation (paramegnetic system)

 -----Mensaje original-----
 De: Alessandra Villa <ale-0at0-sg2.csrsrc.mi.cnr.it>
 Para: chemistry-0at0-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-0at0-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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