From owner-chemistry {*at*} ccl.net Mon Oct 25 11:11:00 2010
From: "Victor Rosas Garcia rosas.victor=gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: NBO+ECP GAMESS error
Message-Id: <-42999-101025110109-22893-3OIKaVGVXUgZw/fRa4qjUw|,|server.ccl.net>
X-Original-From: Victor Rosas Garcia <rosas.victor%a%gmail.com>
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Date: Mon, 25 Oct 2010 10:00:52 -0500
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Sent to CCL by: Victor Rosas Garcia [rosas.victor],[gmail.com]
Hello everybody,

I am trying to run a Natural Energy Decomposition Analysis on an
RHF/LANL2DZdp wavefunction using GAMESS VERSION = 25 MAR 2010 (R2)
but the job crashes.  The smallest case I have found that reproduces
the error is as follows:

 $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT NOSYM=1 $END
 $CONTRL UNITS=ANGS PP=READ EXETYP=RUN $END
 $INTGRL NOPK=1 $END
 $BASIS EXTFIL=.TRUE. GBASIS=LANL2DZD $END
 $NBO $END
 $DEL NEDA END
      NEDA (1,2) (3) END
 $END
 $DATA
LiCl..H2O...rhf/lanl2dzdp
C1
 LI
 CL   1   2.0993427
 O    1   1.9020655   2  179.9605863
 H    3    .9500458   1  126.3708465  2  178.7919157
 H    3    .9500458   4  107.2871778  1 -179.9941078
 $END
 $ECP
  NONE
  CL-ECP GEN   10   2
  5           ----- d   potential            -----
        -10.0000000        1             94.8130000
         66.2729170        2            165.6440000
        -28.9685950        2             30.8317000
        -12.8663370        2             10.5841000
         -1.7102170        2              3.7704000
  5           ----- s-d potential            -----
          3.0000000        0            128.8391000
         12.8528510        1            120.3786000
        275.6723980        2             63.5622000
        115.6777120        2             18.0695000
         35.0606090        2              3.8142000
  6           ----- p-d potential            -----
          5.0000000        0            216.5263000
          7.4794860        1             46.5723000
        613.0320000        2            147.4685000
        280.8006850        2             48.9869000
        107.8788240        2             13.2096000
         15.3439560        2              3.1831000
  NONE
  NONE
  NONE
 $END

which is basically an example from the NBO manual modified to use the
LANL2DZdp basis set.  If I use the 6-31G* basis set, no problem.  The
job fails with the following error message:

 --------------
  Fragment  1:
 --------------

          ECP ANGULAR INTS.........     0.00 SECONDS
 *** ERROR *** IN -DAWRIT- ROUTINE ON NODE   0
 DAWRIT HAS REQUESTED A RECORD WITH LENGTH DIFFERENT THAN BEFORE - ABORT FORCED.
 DAF RECORD    92 NEW LENGTH =         0 OLD LENGTH =       162
 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Oct 25 08:16:00 2010
      580000  WORDS OF DYNAMIC MEMORY USED
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        1.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  82.22%
 ddikick.x: application process 0 quit unexpectedly.
 ddikick.x: Sending kill signal to DDI processes.
 ddikick.x: Execution terminated due to error(s).

so the NBO analysis has no problem, it fails only on reaching the NEDA
part.  Looking through the CCL archives, I found a message from 2002
(http://ftp.ccl.net/chemistry/resources/messages/2002/05/27.005-dir/index.html)
with an almost identical problem, but I have not located any responses
to it.

Any ideas?

Victor