Subject: Help!: BaO optimization with GAMESS

From: [email-masked]
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 " [email-masked] " 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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