#! /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