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shontao铜虫 (小有名气)
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【求助】Gaussian计算中的错误 已有1人参与
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本人在用Guassion对有机物分子进行结构优化时，算到下面就不能算了。 为什么总是出现这样的结果啊？ 请各位高手指点一下。 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 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Matrix for removal 4 Erem= -1955.60528165877 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 37 forward-backward iterations Rare condition: small coef for last iteration: 0.215D-05 EnCoef did 37 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 38 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.140D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.192D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.102D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.202D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 88 forward-backward iterations Rare condition: small coef for last iteration: -0.176D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.218D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -1964.30338951 A.U. after 70 cycles Convg = 0.5493D-08 -V/T = 2.0056 S**2 = 0.0000 |
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2楼2010-04-12 19:47:26