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银虫 (小有名气)

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虫号: 1656804
注册: 2012-03-01
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专业: 分子电子学

[求助] ORCA的轨道定域不收敛问题。急求大神解答！！！已有1人参与

我目前在ORCA上用DLPNO-CCSD(T)方法算单点能，体系有点大，轨道定域有问题，不收敛，请问各位大神，这样子应该怎么解决呀？

ITERATION 107 : L= 3493.0050192502 DL=  1.53e-05 (MAX-T)= 0.095
ITERATION 108 : L= 3493.0050362097 DL=  1.70e-05 (MAX-T)= 0.098
ITERATION 109 : L= 3493.0050506913 DL=  1.45e-05 (MAX-T)= 0.084
ITERATION 110 : L= 3493.0050672260 DL=  1.65e-05 (MAX-T)= 0.104
ITERATION 111 : L= 3493.0050836137 DL=  1.64e-05 (MAX-T)= 0.090
ITERATION 112 : L= 3493.0050976985 DL=  1.41e-05 (MAX-T)= 0.091
ITERATION 113 : L= 3493.0051126892 DL=  1.50e-05 (MAX-T)= 0.105
ITERATION 114 : L= 3493.0051274946 DL=  1.48e-05 (MAX-T)= 0.090
ITERATION 115 : L= 3493.0051403771 DL=  1.29e-05 (MAX-T)= 0.075
ITERATION 116 : L= 3493.0051523895 DL=  1.20e-05 (MAX-T)= 0.109
ITERATION 117 : L= 3493.0051682680 DL=  1.59e-05 (MAX-T)= 0.092
ITERATION 118 : L= 3493.0051828400 DL=  1.46e-05 (MAX-T)= 0.102
ITERATION 119 : L= 3493.0051968517 DL=  1.40e-05 (MAX-T)= 0.077
ITERATION 120 : L= 3493.0052105806 DL=  1.37e-05 (MAX-T)= 0.090
ITERATION 121 : L= 3493.0052236174 DL=  1.30e-05 (MAX-T)= 0.092
ITERATION 122 : L= 3493.0052376985 DL=  1.41e-05 (MAX-T)= 0.093
ITERATION 123 : L= 3493.0052496525 DL=  1.20e-05 (MAX-T)= 0.091
ITERATION 124 : L= 3493.0052642590 DL=  1.46e-05 (MAX-T)= 0.098
ITERATION 125 : L= 3493.0052770771 DL=  1.28e-05 (MAX-T)= 0.093
ITERATION 126 : L= 3493.0052898563 DL=  1.28e-05 (MAX-T)= 0.092
ITERATION 127 : L= 3493.0052997197 DL=  9.86e-06 (MAX-T)= 0.095
MAXIMUM NO OF ITERATIONS EXCEEDED - LOCALIZATION NOT CONVERGED

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LOCALIZED MOLECULAR ORBITAL COMPOSITIONS
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