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【求助】请教各位大侠,做吸收光谱时不收敛 已有3人参与
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我做吸收光谱时总出现Davidson failed to converge within maximum sub-space dimensions.,我都计算了有将近10天了,敬请各位大侠帮我支招,非常感谢.下面是我使用的方法 方法:#B3LYP/6-31G* TD(Triplets,NStates=10) Test 以下是部分输出文件: 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 60 New state 2 was old state 5 New state 4 was old state 2 New state 5 was old state 4 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 No map to state 10 Iteration 3 Dimension 80 NMult 80 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 8 Iteration 4 Dimension 100 NMult 100 New state 1 was old state 6 No map to state 2 New state 3 was old state 6 No map to state 4 No map to state 5 New state 6 was old state 1 New state 7 was old state 2 New state 8 was old state 3 New state 9 was old state 4 New state 10 was old state 5 Iteration 5 Dimension 120 NMult 120 Renormalizing I= 8 Err= 2.73D-01 Renormalizing I= 9 Err= 3.65D+00 Renormalizing I= 21 Err= 8.03D-01 Renormalizing I= 23 Err= 4.10D+00 Renormalizing I= 25 Err= 1.34D+01 Renormalizing I= 31 Err= 3.43D+01 Renormalizing I= 32 Err= 3.40D+01 Renormalizing I= 33 Err= 1.92D+02 New state 3 was old state 1 New state 5 was old state 2 New state 6 was old state 2 New state 7 was old state 3 New state 8 was old state 6 New state 9 was old state 4 New state 10 was old state 7 Iteration 6 Dimension 140 NMult 140 New state 2 was old state 1 New state 3 was old state 6 New state 4 was old state 2 New state 5 was old state 3 New state 7 was old state 4 New state 8 was old state 5 New state 9 was old state 1 New state 10 was old state 3 Iteration 7 Dimension 160 NMult 160 New state 3 was old state 2 New state 5 was old state 2 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 8 New state 10 was old state 8 Iteration 8 Dimension 180 NMult 180 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 4 New state 7 was old state 5 Iteration 9 Dimension 200 NMult 200 Renormalizing I= 17 Err= 4.64D-01 Renormalizing I= 18 Err= 7.11D+00 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 9 was old state 6 New state 10 was old state 9 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: |
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3楼2009-08-27 18:02:40
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