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xiaowu787

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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

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

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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
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2Â¥2010-06-24 21:14:24
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xiaowu787

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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

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3Â¥2010-06-24 21:33:38
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forestwolf9291

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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
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ÒýÓûØÌû:
Originally posted by xiaowu787 at 2010-06-24 20:42:39:
¸Õ½Ó´¥Gaussian,ÎÒÏëɨÃèAl-H¼üÖ®¼äµÄ½âÀëÇúÏßAlH3--AlH2+H
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# opt=modredundant  ...

4Â¥2010-06-24 21:34:09
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xiaowu787

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ÒýÓûØÌû:
Originally posted by forestwolf9291 at 2010-06-24 21:34:09:
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tjuZidan

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heyo_123(½ð±Ò+1):¹ÄÀøÓ¦Öú£¡£¡£¡ 2010-06-25 09:31:52
xiaowu787(½ð±Ò+1): 2010-06-25 09:45:17
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6Â¥2010-06-25 08:57:05
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xiaowu787

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ÒýÓûØÌû:
Originally posted by tjuZidan at 2010-06-25 08:57:05:
ÓÃÄÚ×ø±ê£¬ÔÚÓÃGV±£´æÊäÈëÎļþµÄʱºò°ÑWrite CartesiansÑ¡Ïî¹´µô¾Í¿ÉÒÔÁË

%chk=D:\g09w\help\ALOscan3.chk
# scan rmp2/6-311++g geom=connectivity test

AlOscan

0 1
Al            
H                  1    r
H                  1    1.60856375    2  120.00000512
H                  1    1.60856375    3  119.99998976    2  180.00000000    0

r 0.90 200 0.05

1 2 1.0 3 1.0 4 1.0
2
3
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tjuZidan

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xiaowu787(½ð±Ò+2):thanks!! 2010-06-25 11:21:20
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xiaowu787

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by tjuZidan at 2010-06-25 10:29:31:
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ter20

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