From owner-chemistry@ccl.net Mon Apr 18 03:38:01 2011
From: "Rudolf Herrmann rudolf.herrmann.:.physik.uni-augsburg.de" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: problem in geometry optimization in GAMESS
Message-Id: <-44400-110415120341-7299-m25xmzzjp/r3XxiLMoEmjg::server.ccl.net>
X-Original-From: "Rudolf Herrmann" <rudolf.herrmann^^physik.uni-augsburg.de>
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Date: Fri, 15 Apr 2011 18:03:30 +0200
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Sent to CCL by: "Rudolf Herrmann" [rudolf.herrmann ~~ physik.uni-augsburg.de]

Dear Indu Kaul,

>
> Sent to CCL by: "indu  kaul" [indu.kaul[a]iiserpune.ac.in]
> I have recently started using GAMESS and facing the problem in geometry
> optimization.Although it shows normal termination but certain bonds get
> partiallized or broken.I have started for 7azaindole-2fluoropyridine dimer
> and input file is given below:

Your input file runs reasonably well on my Gamess(US) (version from
January 2009), without any bond breaking or other anomalies. Of course
NSTEP=20 is not enough to reach the equilibrium, but the tendency towards
convergence is  evident. With NSTEP=100 you should be fine.

Cheers

Rudolf.

>  $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END
>  $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END
>  $STATPT OPTTOL=0.0001 NSTEP=20 $END
>  $SYSTEM TIMLIM=525600 MWORDS=45 MEMDDI=500 $END
>  $SCF DIRSCF=.True. $END
>  $DATA
> title
> C1
> C     6.0     1.84347900     0.04423200    -0.00007000
> C     6.0     3.15149200     0.61507500     0.00005800
> C     6.0     4.22613100    -0.27921800     0.00010900
> C     6.0     3.93635700    -1.63908700     0.00001600
> C     6.0     2.60050900    -2.07353000    -0.00010200
> C     6.0     1.62539300     2.26777600     0.00001600
> C     6.0     2.97807700     2.03763600     0.00006900
> H     1.0     5.25251900     0.07203200     0.00018900
> H     1.0     4.73149900    -2.37498000     0.00003700
> H     1.0     2.37878200   - 3.13677600    -0.00015600
> H     1.0    -0.07775500     0.95198800    -0.00010100
> H     1.0     1.08839400     3.20353400     0.00002200
> H     1.0     3.74900100     2.79215600     0.00012900
> N     7.0     0.93666300     1.07373300    -0.00006000
> C     6.0    -1.91328800    -1.15009000    -0.00007500
> C     6.0    -3.06849700    -1.92163300     0.00000100
> C     6.0    -4.30535900    -1.27448900     0.00009100
> C     6.0    -4.34833600     0.11436000     0.00010200
> C     6.0    -3.12382300     0.77131100     0.00001600
> N     7.0    -1.94635200     0.19570700    -0.00006700
> H     1.0    -5.22728200    -1.84452000     0.00015300
> H     1.0    -0.91970100    -1.59057200    -0.00014000
> H     1.0    -2.99985400    -3.00192900    -0.00000900
> H     1.0    -5.27388900     0.67407800     0.00016900
> N     7.0     1.54508400    -1.25461400    -0.00014500
> F     9.0    -3.11803300     2.11968300     0.00002500
>  $END
> Please help me to stop this bond breaking and partialization of bonds with
> your suggestions.
>
> With Regards
> Indu Kaul>

-- 
Dr. Rudolf Herrmann
Institut für Physik
Universität Augsburg
Universitätsstr. 1
D-86159 Augsburg
Germany