VOCl₃: NMR Chemical shifts

Sample directory: adf/Nmr_VOCl3/

After a scalar relativistic Pauli calculation in ADF, using NOSYM, the EPR/NMR program is invoked.The EPR/NMR program does not support ZORA at the moment.

$ADFBIN/adf << eor
TITLE VOCl3

CHARGE 0

ATOMS Z-mat
  1  V  0 0 0
  2  O  1 0 0  RVO
  3  Cl 1 2 0  RVCl AOVCl
  4  Cl 1 2 3  RVCl AOVCl  120.
  5  Cl 1 2 3  RVCl AOVCl -120.
END

INTEGRATION 5.0 5.0

GEOVAR
  RVO       1.584452
  RVCl      2.164767
  AOVCl   108.614124
END

SYMMETRY NOSYM

RELATIVISTIC Scalar Pauli

XC
   LDA VWN
END

FRAGMENTS
  V  t21.V
  O  t21.O
  Cl t21.Cl
END

COREPOTENTIALS t12.rel &
  V  1
  Cl 2
  O  3
END

END INPUT
eor

The NUCLEI key now specifies that all atoms are to be treated for NMR. Much output is demanded.

$ADFBIN/epr -n1 << eor
CLGEPR
  NUCLEI ALL
  OUTPUT
    SIZE LARGE
  SUBEND
END
END INPUT
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