[交流] 【讨论】GAMESS 中 ZMT 的对称性问题

$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=UNIQUE $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
Methane
TD

C     6.0    -0.00000     0.00000     0.00000
H     1.0     0.63133    -0.63133    -0.63133
$END

$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=ZMT $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
Methane
TD

C
H   1    1.09350
H   1    1.09350  2 109.4712
H   1    1.09350  2 109.4712  3  120.0000  0
H   1    1.09350  2 109.4712  3 -120.0000  0
$END

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 09:49:24 2010