Example: NMR Chemical Shifts, SAOP potential: CH4¶
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