Example: NBO analysis: NMR spin-spin coupling

Download CPL_CH3OH_NBO.run

Example shows an NBO analysis of an NMR spin-spin coupling constants calculation for CH₃ OH.

Some keywords are necessary because of the NBO analysis afterwards. A good quality integration is used. First the scalar relativistic calculation is performed and the scalar relativistic localized orbitals are made, and a calculation of NMR spin-spin coupling constants is performed with an analysis in scalar relativistic localized orbitals. Next the spin-orbit coupled ADF calculation is done, and a calculation of NMR spin-spin coupling constants is performed with an analysis in scalar relativistic localized orbitals.

$ADFBIN/adf << eor
ATOMS
 1 O       0.151078120000      -0.158942890000      -0.184382010000
 2 H       0.762854510000       0.480823600000       0.187867830000
 3 C       0.654254930000      -1.481762230000       0.026343630000
 4 H       1.616760580000      -1.581906770000      -0.455670800000
 5 H      -0.035909520000      -2.200223490000      -0.393433960000
 6 H       0.761359880000      -1.661537720000       1.087000640000
END
save TAPE15
FULLFOCK
AOMAT2FILE
BASIS
 type DZP
 core None
END
SCF
 converge 1.0e-8
END
SYMMETRY nosym
BeckeGrid
 Quality good
end
relativistic scalar zora
end input
eor

$ADFBIN/adfnbo << eor
write
spherical
fock
TESTJOB
end input
eor

rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

$ADFBIN/gennbo6 FILE47

$ADFBIN/adfnbo << eor
 copy
 spherical
 fock
end input
eor

$ADFBIN/adfnbo << eor
 spherical
 fock
 read
end input
eor

rm adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
rm TAPE15 TAPE21 TAPE13 logfile

$ADFBIN/cpl << eor
nmrcoupling
 xalpha
 dso
 pso
 sd
 scf convergence 1e-5 iterations 10
 contributions 1e19 nbo
 nuclei 3  5 6
end
endinput
eor

rm TAPE15 TAPE21 TAPE13 logfile

$ADFBIN/adf << eor
ATOMS
 1 O       0.151078120000      -0.158942890000      -0.184382010000
 2 H       0.762854510000       0.480823600000       0.187867830000
 3 C       0.654254930000      -1.481762230000       0.026343630000
 4 H       1.616760580000      -1.581906770000      -0.455670800000
 5 H      -0.035909520000      -2.200223490000      -0.393433960000
 6 H       0.761359880000      -1.661537720000       1.087000640000
END
BASIS
 type DZP
 core None
END
SYMMETRY nosym
SCF
 converge 1.0e-8
END
BeckeGrid
 Quality good
end
relativistic spinorbit zora
end input
eor

rm TAPE15

$ADFBIN/cpl << eor
nmrcoupling
 xalpha
 dso
 pso
 sd
 scf convergence 1e-5 iterations 10
 contributions 1e19 nbo
 nuclei 3  5 6
end
end input
eor