! 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

Link to the log file of this example.
exam20 Log File


created on 6/20/2013