Subject: GAMESS-US: Problems with $POINTS group

From: "Alexander Klinsky" <[email-masked]>
Date: Sun, 8 Nov 1998 10:35:51 +0100

Dear colleagues !

I am trying to calculate the electrostatic potential at given cartesian
coordinates as stated in the manual with the $POINTS group. But how do i
have to format this group

This is my input

 $CONTRL SCFTYP=RHF  RUNTYP=ENERGY   UNITS=ANGS $END
 $SYSTEM TIMLIM=600 MEMORY=200000 $END
 $SCF    DIRSCF=.True. $END
 $GUESS  GUESS=HUCKEL   $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $ELPOT  IEPOT=1 WHERE=POINTS OUTPUT=BOTH $END
 $POINTS BOHR 1 0.0 0.0 0.0 $END
 $DATA
methan.inp
C1
C              6             0             0             0
H              1             0             0            -1.1
H              1             0             1.037         .367
H              1            -.898         -.519          .367
H              1             .898         -.519          .367
 $END

As you can see i am trying a rather simple example to calculate the mep at
the point 0.0 0.0 0.0

But the output is just

ILLEGAL CHOICE OF UNITS $DATA

 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 10:21:38 LT   8-NOV-1998

Thanks for your help

Alexander Klinsky
Institute of theoretical & radiation chemistry
Univ. of Vienn, Austria