Help!: BaO optimization with GAMESS

From: taeyun %! at !% mail.com
Subject: Help!: BaO optimization with GAMESS
Date: Fri, 16 Jul 1999 13:15:38 -0400 (EDT)

Hi all:
 I'm tring to perform a geometry optimization and hessian analysis for BaO with
 GAMESS. Unfortunately, SCF never converge, which I can not figure out.
 It would be greatly appreciated if you could check my input file given as
 follow, and drop me a line of advice.
 Please send message to me directly by the email address " taeyun %! at !%
 mail.com " as this would only be interested in to a person like me who is a
 beginer in computational chmistry.
 Many thanks in advance.
 Yeon Ami
 ------input file--------
  $CONTRL SCFTYP=RHF MULT=1 COORD=ZMTMPC NZVAR=1
   ECP=SBK RUNTYP=OPTIMIZE MAXIT=70 $END
  $SYSTEM TIMLIM=1440 $END
  $BASIS GBASIS=SBK $END
  $FORCE METHOD=NUMERIC VIBANL=.TRUE.
   TEMP(1)=298.15,398.15,498.15,598.15,698.15
   PRTSCN=.TRUE. $END
  $GUESS GUESS=HUCKEL $END
  $SCF DIRSCF=.TRUE. $END
  $STATPT HSSEND=.TRUE. NSTEP=100 $END
  $DATA
   BaO_3.mpc
   C1
   Ba    0.000000  0    0.000000  0    0.000000  0    0   0   0
   O     2.620010  1    0.000000  0    0.000000  0    1   0   0
  $END
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