Subject: ECP gamess input

From: Mehdi Bounouar <mehdi.bounouar~at~ch.tum.de>
Date: Fri, 21 May 2004 11:37:51 +0200 (CEST)

Hello,

If someone knows why the following input in GAMESS does not work, or
manages to make it run, I would really appreciate any advice.

Thanks

Regards

          ECP POTENTIALS
          --------------
 **** ERROR READING VARIABLE NGPOT  ^@ CHECK COLUMN  1
 C2-ECP NONE

....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

 *** ERROR ***
 AN UNEXPECTED $END WAS ENCOUNTERED IN $ECP GROUP.
 EVERY ATOM IN THE MOLECULE MUST BE DEFINED IN $ECP.

 $CONTRL SCFTYP=ROHF RUNTYP=ENERGY ECP=READ MULT=2 COORD=UNIQUE $END
 $SCF DIRSCF=.true. $END
 $SYSTEM MWORDS=120 TIMLIM=40000 $END
 $DATA
ETHANE with QCP1: JCP 116 (2002), 9578
C1
 C1  6   0.000000     0.000000     0.000000
    L   1
     1    0.12D0    1.00D0    1.00D0
    L   1
     1    0.36D0    1.00D0    1.00D0
    L   1
     1    1.08D0    1.00D0    1.00D0
    L   1
     1    3.24D0    1.00D0    1.00D0
    L   1
     1    9.72D0    1.00D0    1.00D0
    D   1
     1    0.626D0   1.00D0

 C2  6   0.000000     0.000000     1.526681
  N31 6
    D   1
     1       0.800000000          1.00000000

 H  1   1.012207     0.000000    -0.392775
  N31 6
   P   1
     1    1.10000000          1.00000000

 H  1   -0.506104    -0.876597    -0.392775
  N31 6
   P   1
     1    1.10000000          1.00000000

 H  1   -0.506104     0.876597    -0.392775
  N31 6
   P   1
     1    1.10000000          1.00000000

 $END
 $ECP
C1-ECP  GEN  5  2
  2      -----   POTENTIAL     -----
   -0.86     1       8.14
   -2.60     1       1.29
  3      -----   POTENTIAL     -----
    5.90     0      10.16
   -7.30     1       2.56
    26.11    2       3.62
C2-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
 $END