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[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
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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 ---------------------------------------- LOCALIZED MOLECULAR ORBITAL COMPOSITIONS ---------------------------------------- |
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