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$ADFBIN/adf << eor > /dev/null
create N $ADFRESOURCES/TZP/N
XC
GGA Becke Perdew
END
end input
eor
mv TAPE21 N.t21
$ADFBIN/adf << eor > /dev/null
create H $ADFRESOURCES/TZP/H
XC
GGA Becke Perdew
END
end input
eor
mv TAPE21 H.t21
$ADFBIN/adf << eor > NH3.adfout
title NH3
MAXMEMORYUSAGE 600MB
fragments
N N.t21
H H.t21
end
charge 0 0
symmetry C(3v) TOL=0.01
atoms cartesian
N 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.008000
H 0.950352 0.000000 -0.336000
H -0.475176 -0.823029 -0.336000
end
scf
iterations 50
:: converge 0.00000001
:: mixing 0.100000000
end
::occupation keeporbital=150
::EPRINT
:: ORBPOPER -300.0 300.0
::END
integration 5.0
XC
GGA Becke Perdew
END
::SOLVATION
:: Solvent epsilon=78.8 radius=1.4
:: SurfaceType esurf
:: DivisionLevel ND=4 min=0.5 Ofac=0.8
:: ChargeUpdate Method=conjugate-gradient corr
:: SCF Variational
:: C-Matrix POTENTIAL
:: RADII
:: Cu=1.72
:: Cl=1.70
:: SUBEND
::END
::geometry
:: optimize
:: converge E=0.0001 Grad=0.001
:: step rad=0.04 angle=8.0
:: iterations 60
:: frequencies
::end
end input
eor
mv TAPE21 NH3.t21
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