Sorry, Miguel. Considering Christoph's response, should we end this discussion? It seems he's identified the issue and gone a long way to solving it...
Many thanks,
Mike
> -----Original Message-----
> From: Miguel [mailto:[EMAIL PROTECTED]
> Sent: 31 March 2004 11:12
> To: [EMAIL PROTECTED]
> Subject: RE: [Jmol-users] Add NMR parameters to "measurements"
>
>
> Too many words ... I don't understand :-)
>
> Are these properties specifically per atom?
> Or general to the entire model?
>
>
> Miguel
>
> > Hi Miguel,
> >
> > OK, so the output file has some lines that look a bit
> like this -
> > one for each atom:
> > ...
> > Calculating GIAO nuclear magnetic shielding tensors.
> > SCF GIAO Magnetic shielding tensor (ppm):
> > 1 C Isotropic = 126.6540 Anisotropy = 21.4588
> > XX= 119.2320 YX= 2.2126 ZX= -0.5824
> > XY= 1.7272 YY= 138.4056 ZY= 6.3864
> > XZ= -1.5981 YZ= 7.0991 ZZ= 122.3243
> > Eigenvalues: 117.7671 121.2349 140.9598
> > 2 C Isotropic = 25.5825 Anisotropy = 100.8347
> > XX= 3.0461 YX= 33.1351 ZX= -63.5814
> > XY= 39.6564 YY= 27.3781 ZY= 16.4905
> > XZ= -61.6212 YZ= 10.3607 ZZ= 46.3234
> > Eigenvalues: -58.0816 42.0235 92.8057
> > ...
> > 17 H Isotropic = 26.2132 Anisotropy = 13.5495
> > XX= 33.4604 YX= 2.6961 ZX= 4.6178
> > XY= -0.6098 YY= 26.5118 ZY= 2.2945
> > XZ= 4.8633 YZ= 3.5607 ZZ= 18.6673
> > Eigenvalues: 16.6260 26.7674 35.2462
> > ...
> >
> > I'm looking to
> > - extract the value for "Isotropic" (probably just for C and H)
> > - scale by a number depending on the atom type
> > - produce these numbers in a list, or show on the structure
> next to the
> > relevant atom
> >
> >
> > Thanks,
> > Mike
> >> -----Original Message-----
> >> From: Miguel [mailto:[EMAIL PROTECTED]
> >> Sent: 31 March 2004 10:33
> >> To: [EMAIL PROTECTED]
> >> Subject: Re: [Jmol-users] Add NMR parameters to "measurements"
> >>
> >>
> >> > I'm running NMR chemical shift calculations in
> >> gaussian98. I can
> >> > fish the isotropic chemical shifts from the output file
> and do the
> >> > necessary
> >> > scaling.
> >> >
> >> > Can you say whether it'd be a big effort to get these
> >> numbers read
> >> > from within Jmol, and shown on the structure as
> >> measurements next to the
> >> > appropriate atom, or possibly in a list (including atom numbers)?
> >>
> >> Mike,
> >>
> >> I *suspect* that added them will be easy.
> >>
> >> I am not a chemist and am not familiar with these parameters.
> >>
> >> You need to give me a little more background information ...
> >> 50 words or
> >> less.
> >>
> >> Are they general parameters that describe the entire model?
> >>
> >> Or are they specific to a single atom?
> >>
> >> Or are they specific to a single bond?
> >>
> >> Or something else?
> >>
> >>
> >> Miguel
> >>
> >>
> >>
> >> -------------------------------------------------------
> >> This SF.Net email is sponsored by: IBM Linux Tutorials
> >> Free Linux tutorial presented by Daniel Robbins, President
> and CEO of
> >> GenToo technologies. Learn everything from fundamentals to system
> >>
> administration.http://ads.osdn.com/?ad_id=1470&alloc_id=3638&op=click
> >> _______________________________________________
> >> Jmol-users mailing list
> >> [EMAIL PROTECTED]
> >> https://lists.sourceforge.net/lists/listinfo/jmol-users
> >>
> >
>
>
> --------------------------------------------------
> Miguel Howard [EMAIL PROTECTED]
> c/Pe�a Primera 11-13 esc dcha 6B
> 37002 Salamanca
> Espa�a Spain
> --------------------------------------------------
> telefono casa 923 27 10 82 movil 650 52 54 58
> --------------------------------------------------
> To call from the US dial 9:00 am Pacific US =
> home 011 34 923 27 10 82 12:00 noon Eastern US =
> cell 011 34 650 52 54 58 6:00 pm Spain
> --------------------------------------------------
>
>
> -------------------------------------------------------
> This SF.Net email is sponsored by: IBM Linux Tutorials
> Free Linux tutorial presented by Daniel Robbins, President and CEO of
> GenToo technologies. Learn everything from fundamentals to system
> administration.http://ads.osdn.com/?ad_id70&alloc_id638&op=click
> _______________________________________________
> Jmol-users mailing list
> [EMAIL PROTECTED]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
<<application/ms-tnef>>
