Please do not use "/" and "'" in input file, just like: &INPRUN RUNTYP=ENERGY MULT=1 ICHARG=0 ERITYP=FULL $DATA Water (H2O) cc-pVDZ O 8.0 0.0000 0.0000 0.1173 H 1.0 0.0000 0.7572 -0.4692 H 1.0 0.0000 -0.7572 -0.4692 $END &NOFINP IPNOF=8
Please do not use "/" and "'" in input file, just like:
&INPRUN RUNTYP=ENERGY MULT=1 ICHARG=0 ERITYP=FULL
$DATA
Water (H2O)
cc-pVDZ
O 8.0 0.0000 0.0000 0.1173
H 1.0 0.0000 0.7572 -0.4692
H 1.0 0.0000 -0.7572 -0.4692
$END
&NOFINP IPNOF=8