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dgcrcat

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http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
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No NMR shielding tensors so no spin-rotation constants.
PCMU: Requested matrix not present on file.
Error termination via Lnk1e in d:\program files\G09W A02\l601.exe
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# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1)
  SCRF=(Solvent=Ethanol,StateSpecific,Read)
  Geom=Check Guess=Read

Acetaldehyde emission state-specific solvation
at first excited state optimized geometry

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abbott

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dgcrcat(½ð±Ò+2):лл 2010-12-30 08:45:40
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2Â¥2010-12-29 22:52:07
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dgcrcat

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by abbott at 2010-12-29 22:52:07:
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3Â¥2010-12-30 10:41:04
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akikucoco

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by dgcrcat at 2010-12-29 22:18:44:
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
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No NMR shielding tensors so no spin-rotatio ...

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   ÎÒ²»ÊǺÜÃ÷°×,Ï£ÍûÖªµÀµÄÅóÓѰïÎÒ½âÊÍÒ»ÏÂ.geom=check guess=readÕâ¸öÃüÁî²»¾ÍÊÇÒªÅäºÏÏÖÓеÄCHKÎļþ²ÅÄܼÆËãÂð?
4Â¥2011-03-24 17:55:46
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pwzhou

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


dgcrcat(½ð±Ò+5): 2011-03-25 09:03:31
dgcrcat(½ð±Ò+3): 2011-04-27 09:08:37
ÒýÓûØÌû:
Originally posted by dgcrcat at 2010-12-29 22:18:44:
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
ÉÏÊöÍøÖ·ÖÐÓÐG09½øÐÐÓ«¹â¹âÆ×¼ÆËãµÄÀý×Ó£¬×ܹ²ÓÐÆß¸ö²½Ö裬µ«ÊǼÆËãµ½µÚÁù²½µÄʱºò³öÏÖÏÂÃæµÄ´íÎó£º
No NMR shielding tensors so no spin-rotatio ...

¿´Õâ¸öÌû×Ó£¬ÎÒÒѾ­»Ø´ð¹ýÁË£¬²»ÏëÔٻشðµÚ¶þ±éÁË

http://muchong.com/bbs/viewthread.php?tid=2826231&fpage=1
5Â¥2011-03-24 19:32:31
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akikucoco

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by pwzhou at 2011-03-24 19:32:31:
¿´Õâ¸öÌû×Ó£¬ÎÒÒѾ­»Ø´ð¹ýÁË£¬²»ÏëÔٻشðµÚ¶þ±éÁË

http://muchong.com/bbs/viewthread.php?tid=2826231&fpage=1

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6Â¥2011-03-25 11:23:26
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