CCL:G: Isotropic Fermi Contact Couplings

[Ewald Pauwels <ewald.pauwels ~ ugent.be>]

 Sent to CCL by: Ewald Pauwels [ewald.pauwels:+:ugent.be]
 Dear Dimitri,
Your input is just fine, but like I mailed earlier, you should add the
 Iop(6/82=1) in the route section. Gaussian doesn't print the
 (an)isotropic hyperfine components for systems with more than 100
 atoms.
 Sincerely,
 Ewald.
 Dimitri Svistunenko svist : essex.ac.uk wrote:
>  Sent to CCL by: "Dimitri  Svistunenko" [svist|essex.ac.uk]
>  Why is it, the couplings are printed in the output file for small molecules but
>  are not for the structures of a size of about 200 atoms. We managed of get the
>  anisotropic components by using PROP=EPR, but the isotropic components are still
>  not in the output. It seems that ReadAtoms might be required as an NMR option
>  for calculating specific atons only (specified at the end of input file). But
>  this keyword, NMR=ReadAtons returns an erroe 1 sec after statr with an error in
>  the first line. Basically, I cannot see anything wrong with the input file, but
>  maybe you could:
>  %chk=tptog.chk
>  %mem=256mb
>  # B3LYP/6-31G* SP NMR=ReadAtoms
>  SP calculation; tyr and peptide optimised together
>  0 2
>  C
>  C	1	1.51926
>  O	2	1.22113	1	122.77328
>  N	2	1.38393	1	114.95671	3	179.83033
>  C	4	1.45852	2	121.6391	1	-166.6051
>  C	5	1.54617	4	113.69401	2	-123.5313
>  O	6	1.22606	5	120.57219	4	-162.35476
>  C	5	B1	4	A1	2	D1
>  C	8	B2	5	A2	4	D2
>  *
>  *
>  *
>  D19	118.7436
>  D20	-0.4311
>  27-32
>  41
> <empty line>
>  
 --
 Ewald Pauwels
 Center for Molecular Modeling
 Ghent University
 Proeftuinstraat 86
 B-9000 Gent
 Belgium
 http://molmod.ugent.be
 ewald.pauwels||UGent.be
 +32 9 264 65 76