CO: NMR Chemical Shifts, SIC-VWN potential

Sample directories: adf/CO_fc_SICVWN/

Computation of the NMR chemical shifts for CO, with the SIC-VWN potential.

Important: use SAVE TAPE10. This is necessary for SIC-VWN or SAOP, since the epr or nmr program does not know about SIC-VWN or other model potentials. On TAPE10 the SCF potential is written, which is read in by the epr or nmr program.

Note: adf with the SIC-VWN only runs serial correctly, and symmetry NOSYM is required.

Note: Both epr and nmr change TAPE10, TAPE21. Therefore use original TAPEs from adf.

$ADFBIN/adf -n1 << eor
TITLE CO, SIC-VWN, Basis set TZ2P
Basis
 Type TZ2P
 Core Small
End
RELATIVISTIC Scalar Pauli
SYMMETRY NOSYM
ATOMS Z-mat
  1  C 0 0 0
  2  O 1 0 0  RCO
END
GEOVAR
  RCO    1.139719
END
INTEGRATION 6.0
XC
  LDA VWN
END
SICOEP
  IPRINT 1
  SELF 35
END
SAVE TAPE10
END INPUT
eor

cp TAPE21 t21
cp TAPE10 t10

$ADFBIN/epr -n1 << eor
NMRSHIELDING
  NUCLEI ALL
  OUTPUT
    SIZE LARGE
  SUBEND
END
SICOEP
  IPRINT 1
END
eor

rm TAPE10 TAPE15 TAPE21
cp t21 TAPE21
cp t10 TAPE10

$ADFBIN/nmr << eor
NMR
  U1K BEST
END
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