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[求助]
求助，高斯總出現(xiàn)問題，頭要炸了！ 已有2人參與
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這是我的全部金幣了。。求幫忙。。 錯誤： 1.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 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. 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(RB3LYP) = -2536.58688553 A.U. after 129 cycles Convg = 0.2669D-05 -V/T = 2.0161 Convergence failure -- run terminated. Error termination via Lnk1e in /home/g09/g09/l502.exe at Sun May 14 13:08:34 2017. Job cpu time: 3 days 8 hours 33 minutes 42.5 seconds. File lengths (MBytes): RWF= 726 Int= 0 D2E= 0 Chk= 22 Scr= 另外大神們說的SCF=QC在哪里設(shè)置？是在服務(wù)器里面設(shè)置嗎？ 2.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 14 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 6 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.25D-06 CofLast= 1.61D-02. Density matrix is not changing but DIIS error= 2.25D-06 CofLast=-1.11D-02. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.17D-06 CofLast= 8.56D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 2.66D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 1.27D-03. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.35D-06 CofLast=-3.69D-03. 這個DIIS error怎么解決，求助各位大神！  |
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