ECP gamess input
- From: Mehdi Bounouar <mehdi.bounouar~at~ch.tum.de>
- Subject: ECP gamess input
- 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 ^ -8 at 8- 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