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dqllj2000

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dqllj2000

½û³æ (СÓÐÃûÆø)

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2Â¥2012-07-13 19:31:03
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liuhuisfp

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dqllj2000: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-08-18 07:39:17
gmy1990: ½ð±Ò+2 2012-12-14 16:57:37
ÒýÓûØÌû:
2Â¥: Originally posted by dqllj2000 at 2012-07-13 19:31:03
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1. ÓÃGAMESSÀïÃæµÄLMOEDA¿ÉÒÔ¼ÆËã¡£

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E = E1 - E0(OH) - E0(NH2)
3Â¥2012-07-23 21:48:45
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dqllj2000

½û³æ (СÓÐÃûÆø)

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4Â¥2012-07-26 21:34:41
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liuhuisfp

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by dqllj2000 at 2012-07-26 21:34:41
ËäÈ»²»¶® »¹ÊǺÜллÄú

ÓÐÏà¹ØÎÄÏ×Âð ÎÒÀ´ÎÊ·µÄ²»ÊÇÕâÐÐµÄ Äú˵µÄÎÒ²»¶®°¡  

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$contrl scftyp=rhf runtyp=eda mplevl=2 $end
$contrl ispher=1 icharg=-1 $end
$basis gbasis=accq $end
$SCF DIIS=.T. SOSCF=.F. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$lmoeda matom(1)=5 1 mcharg(1)=0 -1 mmult(1)=1 1 supbas=.t. $end
$system mwords=80 memddi=200 $end
$data
Title:  
C1
C           6.0   0.3562294975  -0.0514628467   0.2271201677
F           9.0   0.4580540155   1.2972894634   0.2176447002
F           9.0   1.3125495510  -0.5108398168  -0.6118593885
F           9.0   0.7149869493  -0.4512781521   1.4684940837
H           1.0  -0.6470848900  -0.3977773200  -0.0505654800
F           9.0  -2.3843450500  -0.9979664700  -0.5319175100
$end

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5Â¥2012-07-27 16:34:50
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liuhuisfp

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by liuhuisfp at 2012-07-27 16:34:50
$contrl scftyp=rhf runtyp=eda mplevl=2 $end
$contrl ispher=1 icharg=-1 $end
$basis gbasis=accq $end
$SCF DIIS=.T. SOSCF=.F. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$lmoeda matom(1)=5 1 mcharg(1)= ...

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http://muchong.com/bbs/viewthread.php?tid=4160962&authorid=1206259
6Â¥2012-07-27 16:36:29
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gujing136

½û³æ (ÎÄ̳¾«Ó¢)

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gmy1990: ½ð±Ò+2 2012-12-14 16:57:44
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7Â¥2012-07-28 16:25:45
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wei_99

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
7Â¥: Originally posted by gujing136 at 2012-07-28 16:25:45
×ö¸öbsseÄÜÁ¿½ÃÕý£¬Ò»ÏÂ×Ó¶¼³öÀ´ÁË£¬£¬

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8Â¥2012-12-13 19:49:13
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wei_99

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9Â¥2012-12-18 08:53:21
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