#!/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