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snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

[½»Á÷] ¡¾ÌÖÂÛ¡¿GAMESS ÖÐ ZMT µÄ¶Ô³ÆÐÔÎÊÌâ

×î½üÕýŬÁ¦µØÑ§Ï° GAMESS£¬·¢ÏÖÒ»¸öÓйطÖ×Ó¼¸ºÎ×ø±êµÄÎÊÌ⣬¼´·Ö×ÓÓжԳÆÐÔʱ£¬Óà ZMT ÐÎʽÊäÈë½á¹¹Ê±£¬·¢ÏÖºÜÄÑÂú×ã GAMESS ¶Ô¶Ô³ÆÐÔµÄÒªÇó¡£Èç¹ûÓà UNIQUE »òÕß CART ×ø±êÐÎʽÔòÏà¶ÔÈÝÒ×һЩ¡£

±ÈÈç¼×ÍéµÄ TD ¶Ô³ÆÐÔ£¬½øÐе¥µãÄܼÆËãʱ£¬Óà UNIQUE ºÜºÃ£¬µ«Óà ZMT Ôò»á³öÏÖ´íÎó£¬ÏÂÃæÊÇÊäÈëÎļþ£º
CODE:
$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

ÒÔÏ ZMT ×ø±êÊÇ´ÓÉÏÃæµÄ×ø±êÖУ¬Óà MacMolPlt ת»»¹ýÀ´µÄ£º
CODE:
$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

³ö´íÐÅÏ¢ÈçÏ£º
ÒýÓûØÌû:
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

ÇëÎÊÈçºÎ²ÅÄܹ¹½¨Ò»¸ö»ùÓÚ ZMT ×ø±êµÄ TD ¹¹Ð͵ļ×ÍéµÄÊäÈëÎļþ£¿

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