CCL: Coupling constants with Gaussian

[reynier.suardiaz[-]uam.es]

 Sent to CCL by: reynier.suardiaz++uam.es
 Hi Henry, Did you try nmr=readatoms? Other way is with IOp(10/48=10). This
 is an example for CH4 computing only 2JH2H3
 ------------------------------------
 %chk=ejemplo_ch4.chk
 %mem=60MW
 # nmr=spin IOp(10/48=10) B3LYP TZVP
 Title Card Required
 0 1
  C
  H                  1              B1
  H                  1              B2    2              A1
  H                  1              B3    3              A2    2              D1
  H                  1              B4    3              A3    2              D2
   B1             1.07000000
   B2             1.07000000
   B3             1.07000000
   B4             1.07000000
   A1           109.47120255
   A2           109.47125080
   A3           109.47121829
   D1          -119.99998525
   D2           120.00000060
 2,3
 ---------------------------------
 of course you should take into consideration the level of theory for your
 large structures etc, etc.
 Best
 reynier
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