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Tutorials: Jcoupling

Start by copying the input files into your home directory ie

cp /home/jr_yates/jryates/WORKSHOP/workshop_nmr_jc.tgz ./

Example 1 - Ethene C2H4

FILES:

OBJECTIVES:

  1. Compute C-C C-H and H-H couplings
  2. Compare to experiment.

INSTRUCTIONS:

Example 2 - Ethyne C2H2

Repeat the above calculations for C2H2

%block POSITIONS_ABS
bohr
C -0.001000 -0.001000 -0.001000
C 2.266671 -0.001000 -0.001000
H 4.269781 -0.001000 -0.001000
H -2.004110 -0.001000 -0.001000
%endblock POSITIONS_ABS

Example 3 - Alanine

Look at J-couplings in the molecular crystal Alanine (take the cell file from the shielding example).

A calculation on the primitive cell is too small to give converged results - but you can get an idea of the couplings. Note any spurious couplings which arise from interactions of periodic images (eg when the 1st and 2nd distances are roughly equal).

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Page last modified on August 18, 2015, at 12:09 PM