From owner-chemistry@ccl.net Sat Nov  4 12:21:01 2006
From: "Diniz Maciel de Sena Junior dnz**fisica.ufc.br" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: GAMESS (TDHFX)
Message-Id: <-32939-061104090604-22972-FSqD4SAz9N5P78lY9Rgryg_-_server.ccl.net>
X-Original-From: Diniz Maciel de Sena Junior <dnz---fisica.ufc.br>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="iso-8859-1"; format=flowed
Date: Sat, 04 Nov 2006 10:05:59 -0300
Mime-Version: 1.0


Sent to CCL by: Diniz Maciel de Sena Junior [dnz]^[fisica.ufc.br]

Dear CCL members,
 I´m trying to run a TDHFX calculation using gamess (Feb 06) for a 43 atom 
molecule and Sadlej basis set. exam39.inp ran ok, but my job aborts with the 
following error:
>>>>>>>
TDXIO:WriteDataHeader:                     3 :                     1 ;F      
,
              1774083
forrtl: severe (37): inconsistent record length, unit 20, file 
/work/gamess/dnz/fort.20
Image              PC                Routine            Line        Source
gamess.00.x        400000000223E450  Unknown               Unknown  Unknown
etc...
<<<<<<< 

and some
>>>>>>>
..... INITIATING DIIS PROCEDURE .....
OLIX ITER  1:   3 RESPONSES NOT CONVERGED, MAXIMUM RESPONSE ERROR= 
0.219841E+00
...
$TDHFX : read keyword = [RAMAN                                               
]
MakedAlphadXNI: not GetGUIDEa
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Oct
<<<<<<< 

 No errors were detected during a CHECK run. The input follows: 

$CONTRL SCFTYP=RHF RUNTYP=TDHFX MAXIT=90 MOLPLT=.TRUE. NOSYM=1 $END
$CONTRL COORD=UNIQUE ISPHER=0 EXETYP=RUN $END
$SYSTEM MWORDS=120 $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END
$GUESS GUESS=HUCKEL $END
$TDHFX
ITERMAX 200
ALPHA 0.04
RAMAN 0.04
$END
and $DATA, $HESS, $GRAD, as usual. 

 I´d appreciate if someone could help me with this.
 Thank you for your attention,
    Diniz Maciel