Help on GAMESS
- From: Gustavo de Miranda Seabra <seabra ^at^
NPD.UFPE.BR>
- Subject: Help on GAMESS
- 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: seabra ^at^ npd.ufpe.br
Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil
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