From: Leonardo Viana Lima
leo.vlima(-)hotmail.com <owner-chemistry[-]ccl.net>
To: "Esrafili, Mehdi D -id#3za-"
<m_esrafili[-]yahoo.com>
Sent: Wednesday, January 16, 2013 3:32 AM
Subject: CCL: (Gamess) SCF DID NOT
CONVERGE
Sent to CCL by: "Leonardo Viana Lima" [leo.vlima###hotmail.com]
Dear CCL
Members,
I was trying to run an Opt and Hessian job in Gamess software as
stated below
(input file):
$CONTRL SCFTYP=RHF MPLEVL=2
RUNTYP=OPTIMIZE ICHARG=0 MULT=1
COORD=ZMT NZVAR=0 EXETYP=RUN $END
$SYSTEM MWORDS=300 MEMDDI=1200 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1
NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE.
$END
$STATPT HSSEND=.TRUE. $END
$DATA
For some molecules (all of them disubstituted ciclohexane) I end up
with the
following error (output file):
...... END OF PROPERTY
EVALUATION ......
CPU 0: STEP CPU TIME= 0.12
TOTAL CPU TIME= 4.4 ( 0.1 MIN)
TOTAL
WALL CLOCK TIME= 2014.7 SECONDS, CPU UTILIZATION IS
0.22%
SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF
GAMESS TERMINATED -ABNORMALLY- AT Wed
Jan 9 00:44:52 2013
768674 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP
CPU TIME= 0.00 TOTAL CPU TIME= 4.4
( 0.1 MIN)
TOTAL WALL CLOCK TIME= 2014.8 SECONDS,
CPU UTILIZATION IS 0.22%
DDI Process 0: error code 911
application
called MPI_Abort(MPI_COMM_WORLD, 911) - process 0
EXIT STRING: Killed (signal
9)
unset echo
I found somewhere else that this error arises from
linear dependency in basis
set [6-311++G(d,p)] but I am not sure about how
to solve this (using the
ISPHERE keyword? Using QMTTOL keyword, with which
new threshold? In which
level does this affect the results?) without
changing the basis set. Does
anybody knows some solution for this error in
Gamess software or another
possible cause for this?
Thanks in
advance.
Leonardo.
Chemistry graduation student.
leonardovc.lima(0)
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