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银虫 (小有名气)

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虫号: 1400646
注册: 2011-09-13
性别: GG
专业: 原子和分子物理

[求助] 劳烦各位大牛指点指点，lih2体系计算出现错误。

ITER. STATE  ROOT    SQ.NORM    CORR.ENERGY TOTAL ENERGY ENERGY CHANGE    DEN1    VAR(S) VAR(P)    TIME
1    1    1    1.00000000    0.00000000 -8.55913841    0.00000000 -0.02998223  0.16D-02  0.17D-02    0.62
2    1    1    1.00551271 -0.03858311 -8.59772152 -0.03858311 -0.00184402  0.11D-03  0.15D-03 27.75
3    1    1    1.00768078 -0.04191185 -8.60105026 -0.00332874 -0.00072323  0.73D-04  0.50D-04 54.88
4    1    1    1.01099266 -0.04360756 -8.60274597 -0.00169571 -0.00064558  0.42D-04  0.43D-04 81.51
5    1    1    1.01383467 -0.04493565 -8.60407406 -0.00132809 -0.00040995  0.19D-04  0.34D-04 108.36
6    1    1    1.01423764 -0.04576788 -8.60490629 -0.00083223 -0.00025860  0.12D-04  0.17D-04 135.11
7    1    1    1.01457921 -0.04619899 -8.60533739 -0.00043110 -0.00011369  0.55D-05  0.76D-05 161.74
8    1    1    1.01499379 -0.04637581 -8.60551421 -0.00017682 -0.00005540  0.36D-05  0.37D-05 188.50
9    1    1    1.01528165 -0.04646937 -8.60560778 -0.00009356 -0.00003111  0.12D-05  0.20D-05 215.19
10    1    2    1.00667635 -0.02227035 -8.58140876    0.02419901 -0.01335149  0.66D-03  0.65D-03 242.43
11    1    2    1.00013831    0.00244470 -8.55669371    0.02471505 -0.03488615  0.37D-02  0.19D-02 269.53
12    1    2    1.00542611 -0.02971991 -8.58885832 -0.03216461 -0.00788742  0.64D-03  0.39D-03 296.64
13    1    2    1.00721721 -0.03744519 -8.59658360 -0.00772528 -0.00037451  0.17D-04  0.37D-04 323.79
14    1    2    1.00838643 -0.03795139 -8.59708979 -0.00050619 -0.00010800  0.75D-05  0.80D-05 350.87
15    1    1    1.00866486 -0.03807805 -8.59721645 -0.00012666 -0.00002107  0.95D-06  0.18D-05 377.91
16    1    1    1.00885307 -0.03811265 -8.59725106 -0.00003461 -0.00000581  0.51D-06  0.40D-06 404.94
17    1    1    1.00894878 -0.03812553 -8.59726393 -0.00001287 -0.00000712  0.50D-06  0.45D-06 432.05
18    1    2    1.01098352 -0.03490572 -8.59404413    0.00321981 -0.00646563  0.32D-03  0.49D-03 459.05
19    1    1    1.01241314 -0.04340174 -8.60254015 -0.00849602 -0.00115491  0.60D-04  0.99D-04 486.16
20    1    1    1.01279584 -0.04506446 -8.60420286 -0.00166271 -0.00047738  0.28D-04  0.41D-04 513.34
21    1    1    1.01390997 -0.04592112 -8.60505953 -0.00085666 -0.00024931  0.14D-04  0.19D-04 540.52
22    1    1    1.01477529 -0.04631067 -8.60544908 -0.00038955 -0.00010097  0.60D-05  0.79D-05 567.56
23    1    1    1.01515459 -0.04644675 -8.60558515 -0.00013607 -0.00004210  0.25D-05  0.31D-05 594.62
24    1    2    1.00340274 -0.00506451 -8.56420292    0.04138223 -0.02611362  0.14D-02  0.14D-02 621.63
25    1    2    1.00113541 -0.00231983 -8.56145824    0.00274468 -0.03420710  0.40D-02  0.18D-02 648.75
26    1    2    1.00524913 -0.03147881 -8.59061722 -0.02915898 -0.00535835  0.36D-03  0.32D-03 675.92
27    1    1    1.00700027 -0.03699702 -8.59613542 -0.00551820 -0.00053657  0.25D-04  0.45D-04 702.98
28    1    2    1.00703101 -0.03223714 -8.59137555    0.00475988 -0.01193246  0.77D-03  0.75D-03 730.06
29    1    1    1.01004545 -0.04343204 -8.60257045 -0.01119490 -0.00126103  0.11D-03  0.12D-03 757.16
30    1    1    1.01201663 -0.04545937 -8.60459778 -0.00202733 -0.00050128  0.47D-04  0.38D-04 784.26

?CI HAS NOT CONVERGED IN MAX ITERATIONS
不知道怎么处理这种情况，也增加过迭代次数，还是不能收敛，
basis=vdz时可以计算，下面是计算方法。但是只要增加到avdz就不能完成计算。
{hf;wf,5,1,1}

{casscf;closed,0;occ,7,1;wf,5,1,1;state,2}

{mrci;core,0;occ,7,1;wf,5,1,1;state,1,1;refstate,2}

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