Example: NBO analysis: NMR chemical shift¶

#! /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