优化分子时能量曲线出现平稳波动不收敛,如何解决?
正在优化一个分子,从晶体结构出发,设置混合基组,不收敛。不同寻常的是,优化时候能量震荡是较平稳的(如图),而不是一般震荡那样相邻两点能量差距很大,为什么做最小值点优化,有的地方单点能反而会往上跑呢?下一步我应该怎么做呢,应该继续优化,还是选取能量最低点,减小步长再优化呢?
以下是输入文件信息,望赐教。
%chk=beidipxylMg102e.chk
#p opt b3lyp/gen geom=connectivity
Title Card Required
0 1
Mg 1.40320400 -0.32434900 -0.44585000
C 4.36355000 -2.52105900 -2.99611500
N 3.15764300 0.76877900 -0.06545600
Mg -1.38617700 -0.39262400 0.42108300
C 3.73735800 -1.52419600 -2.03163000
N 2.42453200 -1.56745300 -1.79873400
N -2.33822000 -1.68098100 1.77975500
C 4.62190900 -0.59838500 -1.44246800
N -3.19712300 0.60841200 0.03959500
C 4.36130100 0.46865100 -0.55915400
C 1.38295100 -3.79234100 -1.90968800
C 1.63244400 -2.53320500 -2.49802600
C 5.56560100 1.31246400 -0.17104000
C 0.57029700 -4.70590200 -2.59168300
C 0.00486200 -4.38675500 -3.82521700
C 0.25130800 -3.13759000 -4.39228900
C 1.06104500 -2.19674200 -3.74475900
C 1.32221700 -0.85010600 -4.37999200
C 1.98294800 -4.15137800 -0.57043400
C 3.15136500 1.77460800 2.19260700
C 3.02009700 1.91680500 0.78823800
C 2.47281400 4.26019200 1.07916800
C 2.58583800 4.12824700 2.46033900
C 2.92352100 2.89241700 3.00501600
C 2.68274900 3.17229600 0.22223500
C 2.55084700 3.37497000 -1.28733100
C 3.52957400 4.44268800 -1.81671100
C 1.10531200 3.72407900 -1.69131200
C 3.53369100 0.44508900 2.84127100
C 2.35663600 -0.15379300 3.63425300
C 4.77979000 0.56615900 3.74086600
C -4.22785500 -2.75514900 2.95414600
C -3.65460000 -1.72484400 1.99193100
C -4.58920300 -0.86023500 1.38732500
C -4.38505100 0.23059400 0.51813200
C -5.63397100 1.00777000 0.13175800
C -1.49266500 -2.57500100 2.51124600
C -1.14083000 -3.82278200 1.95219200
C -0.27920800 -4.66326100 2.66770700
C 0.23441800 -4.28243200 3.90648900
C -0.11349300 -3.04461000 4.44474500
C -0.97346300 -2.17578400 3.76255800
C -1.34144500 -0.83807100 4.36223800
C -1.68721800 -4.24858200 0.60956200
C -3.12191300 1.77576000 -0.79577900
C -3.24571900 1.64981600 -2.20249700
C -3.08164700 2.79181900 -2.99637700
C -2.81253600 4.03550000 -2.43170300
C -2.70487800 4.15036800 -1.04875600
C -2.85353900 3.03861700 -0.20989900
C -2.72922900 3.22606000 1.30188200
C -3.77036600 4.22324500 1.84933200
C -1.30675400 3.66051400 1.70500500
C -3.54794600 0.31096400 -2.87355200
C -2.33080000 -0.20686800 -3.66316500
C -4.79063400 0.37475600 -3.78341700
H 3.94033500 -2.41513700 -4.00108900
H 4.16545700 -3.55134300 -2.68120700
H 5.44473100 -2.38065700 -3.06150400
H 5.65915500 -0.70726400 -1.73506400
H 6.47285200 0.95522400 -0.66308900
H 5.72695800 1.29084600 0.91178100
H 5.41361500 2.36214300 -0.44189300
H 0.38315100 -5.68023800 -2.14600600
H -0.62305100 -5.10784900 -4.34185100
H -0.18676000 -2.88264800 -5.35463200
H 2.38827900 -0.68767800 -4.58128300
H 0.99949900 -0.02664700 -3.73072800
H 0.78374900 -0.75918300 -5.32853600
H 3.07394300 -4.04385700 -0.56458900
H 1.74494000 -5.18578500 -0.30284100
H 1.59753900 -3.50610300 0.22958200
H 2.21516700 5.22732600 0.65501000
H 2.41650400 4.98440700 3.10829800
H 3.01691300 2.79397500 4.08361500
H 2.80675500 2.42886700 -1.77400200
H 3.45888300 4.51509700 -2.90882000
H 4.56816800 4.20376500 -1.56165500
H 3.30723800 5.43414600 -1.40447500
H 1.02400700 3.82734900 -2.78055200
H 0.78204000 4.67039900 -1.24163900
H 0.39842300 2.95091400 -1.37144800
H 3.77633000 -0.25948300 2.03960900
H 1.48267500 -0.30778100 2.99204200
H 2.05566500 0.50715900 4.45672900
H 2.63109800 -1.12500300 4.06334000
H 5.63492500 0.98400700 3.19771400
H 5.07006400 -0.42100200 4.12034000
H 4.59239000 1.21007000 4.60817800
H -5.31824900 -2.70069000 2.98617500
H -3.84529400 -2.59987900 3.96918300
H -3.93840100 -3.77065600 2.66375700
H -5.62151600 -1.03786900 1.66328700
H -5.55023700 2.05748900 0.43167300
H -6.52385100 0.58353200 0.60184600
H -5.77968200 1.00448600 -0.95335300
H -0.01328900 -5.62929500 2.24438800
H 0.90067400 -4.94727800 4.44981200
H 0.28437600 -2.74216300 5.41071000
H -1.03789300 -0.00732200 3.71285800
H -0.85280300 -0.70004000 5.33198700
H -2.42320600 -0.73731900 4.51197300
H -2.78307900 -4.22752700 0.58380300
H -1.36398400 -5.26497500 0.36358700
H -1.34121100 -3.58682900 -0.19504900
H -3.17047200 2.70589900 -4.07640400
H -2.69176600 4.91027700 -3.06545600
H -2.49984900 5.12301900 -0.60864900
H -2.92385600 2.25878500 1.77488000
H -3.60952200 5.23252000 1.45177600
H -3.70187200 4.28342200 2.94236300
H -4.79275600 3.92483600 1.59148700
H -0.55325600 2.94056300 1.36838600
H -1.22551200 3.75113000 2.79535600
H -1.04918400 4.63296400 1.26904200
H -3.75661800 -0.41832200 -2.08449800
H -2.54355000 -1.18729500 -4.10634200
H -1.45585800 -0.31629100 -3.01393000
H -2.06266100 0.48167100 -4.47418400
H -4.63138100 1.03942700 -4.64057400
H -5.67240000 0.73756500 -3.24333000
H -5.02251500 -0.62173700 -4.17830700
1 3 1.0 6 1.0
2 5 1.0 57 1.0 58 1.0 59 1.0
3 10 1.5 21 1.0
4 7 1.0 9 1.0
5 6 1.5 8 1.5
6 12 1.0
7 33 1.5 37 1.0
8 10 1.5 60 1.0
9 35 1.5 45 1.0
10 13 1.0
11 12 1.5 14 1.5 19 1.0
12 17 1.5
13 61 1.0 62 1.0 63 1.0
14 15 1.5 64 1.0
15 16 1.5 65 1.0
16 17 1.5 66 1.0
17 18 1.0
18 67 1.0 68 1.0 69 1.0
19 70 1.0 71 1.0 72 1.0
20 21 1.5 24 1.5 29 1.0
21 25 1.5
22 23 1.5 25 1.5 73 1.0
23 24 1.5 74 1.0
24 75 1.0
25 26 1.0
26 27 1.0 28 1.0 76 1.0
27 77 1.0 78 1.0 79 1.0
28 80 1.0 81 1.0 82 1.0
29 30 1.0 31 1.0 83 1.0
30 84 1.0 85 1.0 86 1.0
31 87 1.0 88 1.0 89 1.0
32 33 1.0 90 1.0 91 1.0 92 1.0
33 34 1.5
34 35 1.5 93 1.0
35 36 1.0
36 94 1.0 95 1.0 96 1.0
37 38 1.5 42 1.5
38 39 1.5 44 1.0
39 40 1.5 97 1.0
40 41 1.5 98 1.0
41 42 1.5 99 1.0
42 43 1.0
43 100 1.0 101 1.0 102 1.0
44 103 1.0 104 1.0 105 1.0
45 46 1.5 50 1.5
46 47 1.5 54 1.0
47 48 1.5 106 1.0
48 49 1.5 107 1.0
49 50 1.5 108 1.0
50 51 1.0
51 52 1.0 53 1.0 109 1.0
52 110 1.0 111 1.0 112 1.0
53 113 1.0 114 1.0 115 1.0
54 55 1.0 56 1.0 116 1.0
55 117 1.0 118 1.0 119 1.0
56 120 1.0 121 1.0 122 1.0
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
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90
91
92
93
94
95
96
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102
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106
107
108
109
110
111
112
113
114
115
116
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119
120
121
122
C H 0
6-31g(d)
****
Mg N 0
6-311+g(d)
****
捕获.JPG 返回小木虫查看更多
把第十个结构找出来,然后把优化步长调到最低再优化试试
很正常的优化,才二十多步,至少上一百步再去看什么原因,继续等就好了!
加一个opt=calcall,算的会慢一些,但是能解决能量波动问题,具体可以参考sob的帖子,写的蛮详细的
继续算,看看后续的曲线再做决定。
如果上述方法不可以的话你可以适当的把结构中的键长稍微调小一点,或许是因为你的键长太大导致无法收敛。可以参考一下文献看一下文献中的键长为多大根据文献中来调节键长,