CCL: Geometry of Methane in ZMT format in GAMESS

 Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com]
 Did you ever get a working answer to this question?
 Jim
 -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com###ccl.net
 [mailto:owner-chemistry+ccl_nospam==kressworks.com###ccl.net] On Behalf Of
 Jinsong Zhao jszhao__yeah.net
 Sent: Monday, June 28, 2010 9:19 PM
 To: Kress, Jim
 Subject: CCL: Geometry of Methane in ZMT format in GAMESS
 Sent to CCL by: Jinsong Zhao [jszhao!A!yeah.net]
 On 2010-6-28 20:32, Jim Kress ccl_nospam(!)kressworks.com wrote:
 >
 > Sent to CCL by: "Jim Kress" [ccl_nospam : kressworks.com]
 > Center the Carbon at 0,0,0 and only include one H atom placed in its
 proper
 > position according to the orientation standard discussed in the GAMESS
 > documentation.  Since you specified Td symmetry, GAMESS will automatically
 > generate the other H atoms.
 >
 > Jim
 >
 Thank you very much for replying.
 According to the GAMESS documentation (input.doc), "the choices
 PRINAXIS, ZMT, ZMTMPC require input of all atoms in the molecule."
 Maybe, I should not try to define the methane geometry in ZMT format.
 Regards,
 Jinsong
 > -----Original Message-----
 >> From: owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net
 > [mailto:owner-chemistry+ccl_nospam==kressworks.com|-|ccl.net] On Behalf Of
 > Jinsong Zhao jszhao===yeah.net
 > Sent: Monday, June 28, 2010 3:59 AM
 > To: Kress, Jim
 > Subject: CCL: Geometry of Methane in ZMT format in GAMESS
 >
 >
 > Sent to CCL by: Jinsong Zhao [jszhao|-|yeah.net]
 > Hi there,
 >
 > Is it possible to build the methane (TD symmetry) in ZMT format in
 > GAMESS? I tried but failed.
 >
 > First, I built the methane in Unique format, and test it using GAMESS
 > single point calculation. Then, I convert the geometry to ZMT using
 > MacMolPlt and test it again with GAMESS. however, GAMESS give the
 > following error message:
 >
 >    THE POINT GROUP OF THE MOLECULE IS TD
 >    THE ORDER OF THE PRINCIPAL AXIS IS     0
 >
 >    YOUR FULLY SUBSTITUTED Z-MATRIX IS
 >    C
 >    H      1   1.0935000
 >    H      1   1.0935000  2  109.4712
 >    H      1   1.0935000  2  109.4712  3  120.0000  0
 >    H      1   1.0935000  2  109.4712  3 -120.0000  0
 >
 >    THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 >    IXX=     3.214   IYY=     3.214   IZZ=     3.214
 >
 >
 >    ERROR!
 >    YOUR CART/ZMT/ZMTMPC INPUT GENERATED   79 ATOMS,
 >    BUT ONLY    5 ATOMS WERE PRESENT IN YOUR $DATA.
 >    THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
 >    OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!
 >
 >    AFTER PRINCIPAL AXIS TRANSFORMATION, THE PROGRAM
 >    HAS CHOSEN THE FOLLOWING ATOMS AS BEING UNIQUE:
 >    C           6.0   -0.0000000700    0.0000000000    0.0000000000
 >    H           1.0    1.0934999300    0.0000000000    0.0000000000
 >    H           1.0   -0.3644996987    0.0000000000    1.0309618182
 >    H           1.0   -0.3644996987   -0.8928391249   -0.5154809091
 >    H           1.0   -0.3644996987    0.8928391249   -0.5154809091
 >    EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Jun 28 15:45:32 2010
 >
 >
 > The input file is given below for your reference. Any suggestions will
 > be really appreciated.
 >
 > ! Methan in Unique
 >    $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
 >    $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 >    $DATA
 > Methane Single Point
 > TD
 >
 > C     6.0    -0.00000     0.00000     0.00000
 > H     1.0     0.63133    -0.63133    -0.63133
 >    $END
 >
 > ! Methane in ZMT
 >    $CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END
 >    $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 >    $DATA
 > Methane Single Point
 > TD
 >
 > C
 > H   1    1.09350
 > H   1    1.09350  2 109.4712
 > H   1    1.09350  2 109.4712  3  120.0000
 > H   1    1.09350  2 109.4712  3 -120.0000
 >    $END
 >
 >
 > Regards,
 > Jinsonghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt