Example: NMR Chemical Shifts, SAOP potential: CH4¶

Download CH4_SAOP.run

Computation of the NMR chemical shifts for CH₄ , with the model potential SAOP.

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

Note: For SAOP one needs an all-electron basis set

$ADFBIN/adf << eor
xc
 model saop
end

Define
 RCH = 1.085
 XCH = sqrt(3)*(RCH/3)
End

Atoms
 C  0 0 0
 H  XCH  XCH  XCH
 H  XCH -XCH -XCH
 H -XCH  XCH -XCH
 H -XCH -XCH  XCH
End

Basis
 Type TZ2P
 Core None
End

save TAPE10
End Input
eor

$ADFBIN/nmr << eor
NMR
  Out  TENS
  Nuc  1  2
End
eor