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Ïë¿´ÏÂÑо¿µÄÎïÖʵĴ¹Ö±¼¤·¢ÖÁÈýÖØÌ¬ËùÐèÒªµÄÄÜÁ¿£¬ÔÚÓÅ»¯ºÃµÄÈýÖØÌ¬µÄ»ù̬½á¹¹»ù´¡ÉÏ×öÁËÏÂÃæµÄ´¹Ö±¼¤·¢¼ÆË㣬½á¹û·¢Ïֵ͵ÚÒ»£¬µÚ¶þ¡£¡£ÈýÖØ¼¤·¢Ì¬¶ÔÓ¦µÄ´¹Ö±¼¤·¢²¨³¤¶¼ºÜ³¤£¬¶øÇÒÔÚ·Ö×Ó×ÔÐýÉÏÒ²³öÏÖÁË£¿spin-A£¬¾¿¾¹Ê²Ã´ÔÒòµ¼ÖÂÕâÑùµÄÄØ£¬ÇóÖ¸µã¡£ Ñо¿µÄÎïÖÊÖÐÓÐÁ½¸ö±½»·£¬µ«ÊDz»ÔÚͬһ¸öÆ½Ãæ£¬Òò´ËËùÓмÆË㶼ûÓп¼ÂǵãȺµÄ¶Ô³ÆÐÔÎÊÌ⣬²»ÖªµÀÕâÒ»µã»á²»»áÓÐÓ°Ï죿 # td=(triplets,nstates=16,root=1) ub3lyp/6-31+g(d) scrf=(solvent=hepta ne,pcm) guess=mix ¡£¡£¡£¡£¡£¡£ Excited State 1: ?Spin -A -0.5452 eV -2274.26 nm f=-0.0003 80A -> 81A 0.90147 72B -> 79B 0.15358 76B -> 79B -0.14196 78B -> 79B 0.86110 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: ?Spin -A 0.7585 eV 1634.53 nm f=0.0000 80A -> 82A 1.02952 77B -> 79B -0.15045 Excited State 3: ?Spin -A 1.0448 eV 1186.71 nm f=0.0019 80A -> 83A 1.00391 80A -> 85A -0.12663 76B -> 79B 0.17945 Excited State 4: ?Spin -A 1.5503 eV 799.73 nm f=0.0000 80A -> 84A 0.99445 77B -> 79B -0.13288 Excited State 5: ?Spin -A 1.6110 eV 769.60 nm f=0.0009 80A -> 83A 0.13478 80A -> 85A 0.97967 76B -> 79B -0.15443 Excited State 6: ?Spin -A 1.6298 eV 760.72 nm f=0.0001 80A -> 84A 0.12727 77B -> 79B 0.98743 Excited State 7: ?Spin -A 1.6494 eV 751.68 nm f=0.5934 80A -> 81A -0.40288 80A -> 85A 0.11481 76B -> 79B 0.35411 78B -> 79B 0.55196 |
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csfn(½ð±Ò+3,VIP+0):3q for your help
csfn(½ð±Ò+3,VIP+0):3q for your help
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