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
>
>
>
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