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alexwpch木虫 (正式写手)
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[交流]
【求助】Gaussian出错~求解决方法~
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最后文件如下： The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1716.46305981554 Crem= 0.000D+00 EnCoef did 3 forward-backward iterations Matrix for removal 4 Erem= -1747.63044995977 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 4 Erem= -1748.81967161364 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 3 Erem= -1749.18820489650 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 4 Erem= -1751.40483472813 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -1752.54609712537 Crem= 0.000D+00 Matrix for removal 11 Erem= -1753.86016643702 Crem= 0.000D+00 Matrix for removal 5 Erem= -1754.07402768342 Crem= 0.000D+00 EnCoef did 2 forward-backward iterations Matrix for removal 2 Erem= -1754.13432646484 Crem= 0.000D+00 Matrix for removal 3 Erem= -1754.63257777462 Crem= 0.000D+00 Matrix for removal 1 Erem= -1754.79784500535 Crem= 0.000D+00 Matrix for removal 2 Erem= -1755.49452604668 Crem= 0.000D+00 Matrix for removal 2 Erem= -1755.58452134308 Crem= 0.000D+00 Matrix for removal 1 Erem= -1755.60139143207 Crem= 0.000D+00 Matrix for removal 5 Erem= -1755.64364135480 Crem= 0.000D+00 Matrix for removal 1 Erem= -1755.76194806913 Crem= 0.000D+00 Matrix for removal 3 Erem= -1755.85231442950 Crem= 0.000D+00 Matrix for removal 2 Erem= -1756.12118974587 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -1756.18442980387 Crem= 0.000D+00 Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -1756.34603425 A.U. after 129 cycles Convg = 0.3866D-05 -V/T = 2.0044 S**2 = 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Thu Jul 09 07:45:45 2009. Job cpu time: 2 days 20 hours 15 minutes 35.0 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 11 Scr= 1 ———————————————————————————————————— 说是不收敛，请问如何修改，谢谢 Route Section 为 B3LYP／6—311++G** opt freq |
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erylingjet
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alexwpch
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