Subject: Problem with a Gamess input

From: David De Vito <[email-masked]>
Date: Thu, 12 Feb 1998 11:01:49 +0100

Hello !

I have a problem with my (first) Gamess input. I'd like to do a multiple
job: first evaluating an approximate hessian matrix for the formaldehyde
decomposition, then trying to find the transition state, reading the hessian
>from the previous dumpfile.

Here is my input; does anyone correct it ?

#Evaluate an initial Hessian matrix
 $CONTRL SCFTYP=RHF RUNTYP=HESSIAN ICHARG=0 MULT=1
  COORD=ZMT UNITS=ANGS NZVAR=0 $END
 $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=2 NDFUNC=2 $END
 $DATA
Transition state for the formaldehyde decomposition
CN        1

C1
O2  C1  R1
H3  C1  R2  O2  A1
H4  C1  R3  O2  A2  H3 DHH
Variables:
R1=1.2
R2=1.3
R3=1.3
A1=100.0
A2=150.0
DHH=0.0
 $END
#Locate the transition state
 $CONTRL SCFTYP=RHF RUNTYP=SADPOINT IREST=1 ICHARG=0 MULT=1
  COORD=ZMT UNITS=ANGS NZVAR=0 $END
 $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=2 NDFUNC=2 $END
 $STATPT HESS=READ METHOD=QA $END
 $HESS FCM $END
 $GRAD VECTOR=1 $END
 $DATA
Transition state for the formaldehyde decomposition
CN        1

C1
O2  C1  R1
H3  C1  R2  O2  A1
H4  C1  R3  O2  A2  H3 DHH
Variables:
R1=1.2
R2=1.3
R3=1.3
A1=100.0
A2=150.0
DHH=0.0
 $END

Thank you very much for the preciously help.    D. De Vito.

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D. De Vito
Department of Physical Chemistry
Group of Prof. Weber (Computational Chemistry)
University of Geneva
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