3.3 Route-3

Choosing this route, SYSMO programs are not used, since the magnetic perturbed calculation is left to Gaussian according to the following job file (the cyclooctatetraene is taken as an example, where the geometry optimized in a previous run is read from the checkpoint file COT.chk).

 1 %chk=COT.chk
 2 # b3lyp/6-31g(d) nmr=csgt output=(wfx,csgt) Geom=Checkpoint
 3
 4 ciclooctatetraene planare D4h CSGT B3LYP 6-31G*
 5
 6 0 1
 7
 8 COT.wfx
 9

Here it is important to note that the NMR keyword is set equal to the Continuous Set of Gauge Transformations (CSGT). This is mandatory.