Example: NBO analysis: NMR chemical shift

Download CH4_nmrnbo.run

#! /bin/sh


# Example shows an NBO analysis of an NMR shielding calculation for CH4.

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


$ADFBIN/adf <<eor
  ATOMS
    C 0.0000 0.0000 0.0000
    H 0.6316 0.6316 0.6316
    H 0.6316 -0.6316 -0.6316
    H -0.6316 0.6316 -0.6316
    H -0.6316 -0.6316 0.6316
  END
  save TAPE15
  FULLFOCK
  AOMAT2FILE
  BASIS
    type DZP
    core None
  END
  XC
    LDA SCF VWN
  END
  BeckeGrid
    Quality good
  End
  relativistic scalar zora
eor

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


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

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


##### end gennbo

### scalar done, redo computation with spin-orbit coupling

rm -f TAPE15 TAPE21 logfile

$ADFBIN/adf <<eor
  ATOMS
    C 0.0000 0.0000 0.0000
    H 0.6316 0.6316 0.6316
    H 0.6316 -0.6316 -0.6316
    H -0.6316 0.6316 -0.6316
    H -0.6316 -0.6316 0.6316
  END
  BASIS
    type DZP
    core None
  END
  XC
    LDA SCF VWN
  END
  BeckeGrid
    Quality good
  End
  SYMMETRY nosym 
  SCF
    scalableso False
  End
  relativistic spinorbit zora
  noprint sfo
  SAVE TAPE10
eor

rm -f TAPE15 logfile SINFO IINFO

$ADFBIN/nmr <<eor
  nmr
   atoms 2 1 
   u1k best 
   out iso tens
  end
  analysis
   print 0.01
   canonical
   nbo
   components
  end
eor