Re: CCL:Help on GAMESS

["Ananikov V.P." <val (+ at +) nmr1.ioc.ac.ru>]

 Hi!
 Try:
  $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 1.24 1.24 1.24
  N31  6
  $END
 For some notes about TD symmetry take a look at the page 2-16 in the
 manual.
 best wishes,
 Valentin.
 Valentin P. Ananikov
 NMR Laboratory
 N.D. Zelinsky Institute of Organic Chemistry
 Leninsky Prospect 47
 Moscow  117913
 Russia
 e-mail: val (+ at +) nmr1.ioc.ac.ru
 Fax     (7095) 1355328
 Phone   (7095) 1359094, (7095) 9383536
 >
 > 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
 >
 > --
 >
 >
 -----------------------------------------------------------------------------------
 >
 >                             Gustavo de Miranda Seabra
 > MSc Student in Chemistry                     E-Mail: seabra (+ at +)
 npd.ufpe.br
 > Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil
 >
 -----------------------------------------------------------------------------------
 >