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zhulijuan001

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[½»Á÷] ¡¾ÇóÖú¡¿¼¤·¢Ì¬ÓÅ»¯³ö´í¡ª¡ªno map to state 2 ÒÑÓÐ2È˲ÎÓë

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#p b3lyp/genecp td(nstates=3,root=1,triplets,direct)  opt
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#p opt cis(nstates=3,triplets,direct,root=1)/genecp
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No map to state      2
You need to solve for more vectors in order to follow this state.
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zhulijuan001

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by jiewei at 2010-08-06 13:49:45:
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# b3lyp/genecp td(triplets)  opt

ÕâÑù²»ÓÃÖ¸¶¨nstateºÍrootÂð£¿
3Â¥2010-08-06 16:25:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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zhulijuan001(½ð±Ò+1): 2010-08-06 14:27:47
%mem=?? ¼ÓµãÄÚ´æ
# b3lyp/genecp td(triplets)  opt
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
2Â¥2010-08-06 13:49:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jiewei

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

С²Å

zhulijuan001(½ð±Ò+1): 2010-08-06 16:40:08
ĬÈϵIJ»¾ÍÊÇroot=1ô? nstate ÄãËãÄÇô¶Ô̬¸ÉÂïÄØ? ¼ÆËã»ú×ÊÔ´¶àÁË? ÏеÃÍÛ?
ÎÒÏë×ö¸ö¿ÆÑ§¼Ò£¬¿ÉÎÒÓÖϲ»¶Ð´Ê«£»ÎÒÏë×öÒ»¸öÊ«ÈË£¬¿ÉÎÒÈ´¶ÁµÄÀí¹¤¿Æ..
4Â¥2010-08-06 16:31:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhulijuan001

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by jiewei at 2010-08-06 16:31:51:
ĬÈϵIJ»¾ÍÊÇroot=1ô? nstate ÄãËãÄÇô¶Ô̬¸ÉÂïÄØ? ¼ÆËã»ú×ÊÔ´¶àÁË? ÏеÃÍÛ?

»¹ÓÐÒ»¸öÎÊÌ⣬Èç¹ûÓÃÄãËù˵µÄ·½·¨ºÍ»ù×é½øÐÐÈýÖØÌ¬µÄÓÅ»¯£¬×ÔÐý¶àÖØ¶ÈÊÇ1»¹ÊÇ3£¿ÓÅ»¯½á¹û³öÀ´ÒÔºó£¬ÔÚ½øÐÐTD¼ÆË㣬×ÔÐý¶àÖØ¶ÈÓÖÊǶàÉÙ£¿Âé·³ÁË£¡Ð»Ð»£¡
5Â¥2010-08-06 16:45:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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