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lplunanjing½ð³æ (ÕýʽдÊÖ)
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No func 3rd derivs with HSE ´íÎó
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¸øÎ»´óÏÀÃǰïæ·ÖÎöһϣ¬ÓÃg09¼ÆËãµÄ·Ö×Ó¼¤·¢Ì¬³öÏÖÈçÏ´íÎó£¬ ÊäÈ룺 # lc-wpbe/6-31g(d) td(singlet, Nstates=10, root=1) opt scrf(pcm,solven t=methanol) geom=connectivity Êä³ö´íÎó£º No func 3rd derivs with HSE. No func 3rd derivs with HSE. Error termination via Lnk1e in /home/lu/g/g09/l914.exe at Mon Sep 2 20:07:50 2013. Error termination via Lnk1e in /home/lu/g/g09/l914.exe at Mon Sep 2 20:07:50 2013. |
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pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
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¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gkf¸ß: ½ð±Ò+4 2013-09-05 12:34:17
lplunanjing: ½ð±Ò+5 2013-09-05 14:13:14
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gkf¸ß: ½ð±Ò+4 2013-09-05 12:34:17
lplunanjing: ½ð±Ò+5 2013-09-05 14:13:14
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Gaussian 09ÊDz»ÄÜÓÃLC-wPBEÕâ¸ö·ºº¯ÓÅ»¯¼¤·¢Ì¬¹¹Ð͵ģ¬ÒòΪûÓÐÕë¶ÔÕâ¸ö·ºº¯µÄ½âÎöÌݶȡ£ The error message arises because analytic TD-DFT gradients require an expression for the third derivative of the functional and this is not implemented for all functionals. |
2Â¥2013-09-05 12:27:21














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