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Illusionist

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1¡¢»ù̬¹¹ÐÍÓÅ»¯£º# b3lyp/6-31g(d) opt freq
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1¡¢»ù̬¹¹ÐÍÓÅ»¯£º# b3lyp/6-31g(d) opt freq
2.È»ºóÓÃÕâ¸öÓÅ»¯# opt cis=singlets/6-311g geom=connectivity

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4.ÔÙÓÃ# cis=(nstates=6,root=1,direct)/6-311+g(d,p) geom=connectivity Ò²²»ÐÐ
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Сºì¶¹(½ð±Ò+3): Ó¦Öú½±Àø 2011-11-09 18:20:45
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Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
9Â¥: Originally posted by Ó÷¶ùÔÚÏß at 2013-09-26 11:25:04
Â¥Ö÷£¬Èç¹ûÄãÓÃ# td=(nstates=6,root=1) b3lyp/6-311++g(d,p)  geom=connectivityË㼤·¢Ì¬µÄHOMO.LUMO£¬Õâ²»¾ÍÊÇ»ù̬µÄÁËÂð£¿ÄúÓÐûÓÐÊäÈëÎļþ¿ÉÒÔPO³öÀ´¿´Ò»ÏÂÄØ£¿...

1.
# opt  b3lyp/6-31+(d,p)    geom=connectivity
2
# td=(nstates=6,root=1)/6-31+g(d,p) geom=check  guess=read
3.
# opt td=(nstates=6,root=1)/6-31+g(d,p) geom=check  guess=read
4.
#  td=(nstates=6,root=1)/6-311+g(d,p) geom=check  guess=read

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10Â¥2013-09-28 08:46:40
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beefly

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Illusionist(½ð±Ò+10): лл 2011-11-10 08:21:49
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5Â¥: Originally posted by Illusionist at 2011-11-09 11:31:58:
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10Â¥: Originally posted by Illusionist at 2013-09-28 08:46:40
1.
# opt  b3lyp/6-31+(d,p)    geom=connectivity
2
# td=(nstates=6,root=1)/6-31+g(d,p) geom=check  guess=read
3.
# opt td=(nstates=6,root=1)/6-31+g(d,p) geom=check  guess=read
4.
#  td=(nstat ...

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Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
11Â¥: Originally posted by Ó÷¶ùÔÚÏß at 2013-10-07 22:26:12
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Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
13Â¥: Originally posted by Ó÷¶ùÔÚÏß at 2013-10-08 11:04:16
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# td=(nstates=6,root=1)/6-31+g(d,p) pop=full geom=check  guess=read

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14Â¥2013-10-08 15:47:36
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Illusionist

Òø³æ (ÕýʽдÊÖ)

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2Â¥: Originally posted by beefly at 2011-11-08 23:56:22:
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3Â¥2011-11-09 08:30:47
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daiyulan85

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Сºì¶¹(½ð±Ò+2): Ó¦Öú½±Àø 2011-11-09 18:20:58
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3Â¥: Originally posted by Illusionist at 2011-11-09 08:30:47:
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4Â¥2011-11-09 09:07:03
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Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by daiyulan85 at 2011-11-09 09:07:03:
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1.opt ½á¹¹
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5Â¥2011-11-09 11:31:58
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daiyulan85

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5Â¥: Originally posted by Illusionist at 2011-11-09 11:31:58:
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6Â¥2011-11-09 17:24:11
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Illusionist

Òø³æ (ÕýʽдÊÖ)

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7Â¥: Originally posted by beefly at 2011-11-09 22:24:53:
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