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xiaowu787

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¸Õ½Ó´¥Gaussian,ÎÒÏëɨÃèAl-H¼üÖ®¼äµÄ½âÀëÇúÏßAlH3--AlH2+H
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# opt=modredundant rmp2/6-311++g test

AlOscan

0 1
Al                 0.00000000    0.00000000    0.00000000
H                  0.00000000    1.60856400    0.00000000
H                  1.39305700   -0.80428200    0.00000000
H                 -1.39305700   -0.80428200    0.00000000

1 2 1.0 3 1.0 4 1.0
2
3
4

[ Last edited by xiaowu787 on 2010-6-24 at 20:54 ]
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xiaowu787

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by tjuZidan at 2010-06-24 21:14:24:
M(Al) N(H) R1(value) S(scan) nsteps stepsize

%chk=D:\g09w\help\ALOscan.chk
#t scan rmp2/6-311++g test

AlOscan

0 1
Al                 0.00000000    0.00000000    0.00000000
H                  0.00000000    1.60856400    0.00000000
H                  1.39305700   -0.80428200    0.00000000
H                 -1.39305700   -0.80428200    0.00000000

1 2 r
1 3 1.0
1 4 1.0
2
3
4

r 0.8 S 80 0.05

³ö´íÌáʾ£º A scan must involve at least one variable
3Â¥2010-06-24 21:33:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 17 ¸ö»Ø´ð

tjuZidan

ľ³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
xiaowu787(½ð±Ò+1): 2010-06-24 21:35:21
heyo_123(½ð±Ò+1):¹ÄÀøÓ¦Öú £¡£¡ 2010-06-25 08:09:23
M(Al) N(H) R1(value) S(scan) nsteps stepsize
±ðÒÔºóÏëÆðÓÖÊÇÒź¶
2Â¥2010-06-24 21:14:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

forestwolf9291

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
xiaowu787(½ð±Ò+1):лл²ÎÓë
xiaowu787(½ð±Ò+1):лл 2010-06-24 21:35:52
heyo_123(½ð±Ò+1):¹ÄÀøÓ¦Öú £¡£¡ 2010-06-25 08:09:38
×îºÃ²»ÓÃÖ±½Ç×ø±ê
ÒýÓûØÌû:
Originally posted by xiaowu787 at 2010-06-24 20:42:39:
¸Õ½Ó´¥Gaussian,ÎÒÏëɨÃèAl-H¼üÖ®¼äµÄ½âÀëÇúÏßAlH3--AlH2+H
ÏÂÃæÊÇGView×öµÄÊäÈëÎļþ£¬ÏëÐ޸ļü³¤±äÁ¿£¬²»Öª¸ÃÔõôÐ޸ģ¿Çë´ó¼Ò°ïæ¡£
˳±ãÎÊһϣ¬É¨ÃèÊÆÄÜÇúÏßÓÐÄÄЩÎÊÌâÐèҪעÒ⣿лл
# opt=modredundant  ...

4Â¥2010-06-24 21:34:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowu787

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by forestwolf9291 at 2010-06-24 21:34:09:
×îºÃ²»ÓÃÖ±½Ç×ø±ê

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