! EXAM 20. ! Optimize an orbital exponent. ! The SBKJC basis for I consists of 5 gaussians, in a -41 ! type split. The exponent of a diffuse L shell for ! iodide ion is optimized (6th exponent overall). The ! optimal exponent turns out to be 0.036713, with a ! corresponding FINAL energy of -11.3010023066 ! $CONTRL SCFTYP=RHF RUNTYP=TRUDGE ICHARG=-1 PP=SBKJC $END $SYSTEM TIMLIM=1 $END $TRUDGE OPTMIZ=BASIS NPAR=1 IEX(1)=6 $end $GUESS GUESS=HUCKEL $END $DATA I- ion Dnh 2 Iodine 53.0 SBKJC L 1 1 0.02 1.0 $END