#!/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