Subject: Help on GAMESS

From: Gustavo de Miranda Seabra <[email-masked]>
Date: Mon, 13 Oct 1997 15:00:07 -0300

Hello all,

    I'm wondering if there is someone who can help me on GAMESS. I'm
trying to
run a test calculation on tetrahedral ZrF4, but when I enter with the
geometry unique
atoms, GAMESS gives me an octahedra! My question is simple: What's
wrong?
The input and the result I have is following below. I thank in advance
any help you
could give-me.

INPUT:

 $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE ECP=SBK $END
 $CONTRL EXETYP=CHECK $END
 $DATA
 --  Geometria de equilibrio do ZrF4
 TD

Zircon 40 0.0 0.0 0.0
 SBK

Fluor   9 0.0 0.0 2.15
 N31  6

 $END

OUTPUT:
          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    ZIRCON         FLUOR          FLUOR
FLUOR          FLUOR          FLUOR          FLUOR

  1  ZIRCON          0.0000000      2.1500000 *    2.1500000 *
2.1500000 *    2.1500000 *    2.1500000 *    2.1500000 *
  2  FLUOR           2.1500000 *    0.0000000      3.0405592
3.0405592      3.0405592      3.0405592      4.3000000
  3  FLUOR           2.1500000 *    3.0405592      0.0000000
4.3000000      3.0405592      3.0405592      3.0405592
  4  FLUOR           2.1500000 *    3.0405592      4.3000000
0.0000000      3.0405592      3.0405592      3.0405592
  5  FLUOR           2.1500000 *    3.0405592      3.0405592
3.0405592      0.0000000      4.3000000      3.0405592
  6  FLUOR           2.1500000 *    3.0405592      3.0405592
3.0405592      4.3000000      0.0000000      3.0405592
  7  FLUOR           2.1500000 *    4.3000000      3.0405592
3.0405592      3.0405592      3.0405592      0.0000000

  * ... LESS THAN  3.000

--

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                            Gustavo de Miranda Seabra
MSc Student in Chemistry                     E-Mail: [email-masked]
Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil
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