Example: NBO analysis: NMR spin-spin coupling

Download CPL_CH3OH_NBO.run

#!/bin/sh


# 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
  XC
   LDA SCF VWN
  END
  SYMMETRY nosym 
  BeckeGrid
   Quality good
  end
  relativistic scalar zora
eor

###### end scalar, run gennbo ##########


rm -f adfnbo.kf

$ADFBIN/adfnbo <<eor
  write
  spherical
  :: read
  fock
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
$ADFBIN/gennbo6 FILE47

# run adfnbo in COPY mode

$ADFBIN/adfnbo <<eor
  spherical
  fock
  copy
eor

# run adfnbo in READ mode: prepare locorb on TAPE21

$ADFBIN/adfnbo <<eor
  spherical
  fock
  read
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

##### end gennbo

## end scalar and gennbo run, now do the coupling constant

rm -f TAPE15 TAPE10 TAPE13

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

# redo the coupling constant without the SD term

rm -f TAPE10 TAPE15 TAPE13

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


### scalar CPL done, redo computation with spin-orbit coupling
for f in TAPE*; do rm -f $f ; done

$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
  XC
    LDA SCF VWN
  END
  SYMMETRY nosym 
  BeckeGrid
    Quality good
  end
  relativistic spinorbit zora
  noprint sfo
eor

## end spinorbit run, now do the coupling constant

rm TAPE15

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