计算化学公社

标题: 求助：含过渡金属的大体系结构优化发生震荡，请问如何进行调整最佳？ [打印本页]

作者
Author: fuhua 时间: 2024-8-23 01:30
标题: 求助：含过渡金属的大体系结构优化发生震荡，请问如何进行调整最佳？
本帖最后由 fuhua 于 2024-8-25 11:39 编辑

各位老师好，最近在算一个大体系，包含结构优化与过渡态计算，首先进行的是结构优化，有一个金属团簇催化剂和一个反应物分子，如下图：
(, 下载次数 Times of downloads: 3)
.out文件中的提示是
(, 下载次数 Times of downloads: 4)
翻看之前sob老师的帖子http://sobereva.com/164，发现错误原因是优化步数太长，通过查看优化过程，发现它发生了震荡，请问一下各位老师，针对这样的体系，如何进行调整来快速收敛？参考了这个帖子http://bbs.keinsci.com/thread-27841-1-1.html
(, 下载次数 Times of downloads: 3)

%nprocshared=56
%mem=20GB
%chk=\fs2\home\wangchuan5\test20240821\opt\react1-OPT.chk
# opt=cartesian hf/genecp nosymm geom=connectivity int=ultrafine
pseudo=read (, 下载次数 Times of downloads: 0)

react1_OPT

0 1
C                -2.66255400 -1.53468700 7.88489700
C                -3.52243300 -2.29954200 6.88343200
C                -2.65869900 -2.90072600 5.77589700
C                -1.79143900 -1.85477800 5.03145500
C                -0.98529900 -0.99674600 6.04757700
C                -1.88235500 -0.43775600 7.16720700
C                -0.20234900 0.10979600 5.35767700
O                -0.75594800 1.29219600 5.41714000
O                0.31315000 -2.59108200 3.94545300
C                -0.99684300 -2.64482700 3.97716800
O                0.84256200 -0.09846900 4.80704900
O                -1.58434300 -3.37304100 3.23549000
C                -0.07694600 2.38928400 4.78727500
C                0.10033900 4.85703000 4.71021000
C                -0.76753300 3.68365400 5.20206500
C                -0.35671800 6.24770600 5.15620000
C                0.62236000 7.35077200 4.75259000
C                -2.23192300 3.73750300 4.70340900
C                -3.22470500 4.29086600 5.72765400
C                0.13809900 8.74071900 5.15372500
H                -1.97621900 -2.22070100 8.38150500
H                -3.27881700 -1.09161300 8.66280700
H                -4.07753500 -3.09476900 7.37872600
H                -4.26116100 -1.62243700 6.45100800
H                -3.27464500 -3.40447600 5.04395400
H                -2.00179800 -3.65628600 6.20818100
H                -2.45561800 -1.20395400 4.46731700
H                -0.22882000 -1.63538100 6.49727100
H                -2.57863100 0.27912400 6.74386300
H                -1.26287300 0.11044400 7.87123800
H                0.69331700 -1.80214500 4.32665400
H                -0.10427800 2.23779900 3.71524900
H                0.95528700 2.37436900 5.10636800
H                0.15104200 4.83064200 3.62235300
H                1.11949500 4.70292800 5.06533700
H                -0.77164700 3.69674900 6.29054400
H                -1.33203900 6.47378100 4.73191500
H                -0.47967600 6.26025900 6.23799800
H                0.78101900 7.31933500 3.67623900
H                1.58991900 7.15904000 5.21062300
H                -2.27824300 4.32230900 3.78749200
H                -2.55376900 2.73505100 4.43807100
H                -3.24417200 3.67178600 6.62012600
H                -4.22728500 4.30398400 5.31831500
H                -2.98189000 5.29948400 6.03348500
H                -0.02204800 8.80692500 6.22766000
H                -0.80061500 8.97955000 4.66479700
H                0.85858900 9.50276100 4.87773000
O                -4.85373000 2.28465800 0.82359800
O                -2.98442500 3.44436200 -2.23888000
O                -4.63030000 1.95453500 -2.14196900
O                -3.20802800 3.78312100 0.82065000
Ti             -4.22370400 0.65134300 -0.48239400
O                -6.21259800 0.24998200 -0.62899800
Ti             -1.99621000 3.15959000 -0.58115800
O                -1.52445600 5.18374200 -0.75240400
O                -2.56813200 1.56481900 -0.42558200
C                -4.26983400 3.25737000 1.27145600
C                -3.98838800 2.82870200 -2.70247600
O                2.47858200 4.31998500 1.04461700
O                4.47164100 2.88750400 -1.83332600
O                2.58540200 4.04902300 -2.02763900
O                4.39124600 3.18705000 1.12725800
Ti                1.53142300 3.52075700 -0.46855400
O                0.68066700 5.40861000 -0.67489300
Ti                4.19066100 1.49662600 -0.21892400
O                6.22633900 1.45274000 -0.15779000
O                -0.21822500 2.94992800 0.26136200
O                -0.15569300 2.80585800 -1.19191500
O                2.39432900 2.06400300 -0.31005300
C                -0.47584500 5.84212800 -0.78272500
C                3.60059700 4.01384400 1.54823000
C                3.71817800 3.64626000 -2.42364300
O                -2.81284900 -4.91647300 1.17153300
O                -4.02004300 -3.59922300 -1.60904500
O                -2.03081700 -4.59104500 -1.55501800
O                -4.50112600 -3.47501500 1.26796400
Ti             -1.35851700 -4.02611100 0.18508000
O                -0.47897700 -5.87945400 0.44168300
Ti             -3.99491500 -2.01425300 -0.13002600
O                -6.03559800 -1.95146800 -0.40528900
O                -4.10926900 -0.54167000 0.87868900
O                -3.84967100 -0.76809900 -1.46571300
O                -2.23155100 -2.55370200 0.16055500
C                -6.67696300 -0.90453200 -0.57912300
C                -3.88918000 -4.47418600 1.64119400
C                -3.14840600 -4.31744400 -2.07686700
O                4.89987300 -2.45804800 1.70586600
O                3.29920800 -4.23148200 -1.22330000
O                4.96854500 -2.76190400 -1.24187700
O                3.26677500 -3.95986500 1.83794800
Ti                4.41014300 -1.17033800 0.08081800
O                6.42010000 -0.74705800 0.07879400
Ti                2.15763100 -3.63619900 0.25374900
O                1.72746800 -5.65235600 0.45644200
O                4.14486700 0.28261700 1.10525000
O                0.33400900 -3.27970500 0.85095600
O                4.19986200 0.03733100 -1.24932200
O                0.39242900 -3.44516300 -0.59335300
O                2.75254300 -2.03337900 0.12442200
C                6.87976600 0.40115300 -0.02997500
C                0.68088700 -6.31320300 0.49892400
C                4.27929400 -3.34765800 2.27373000
C                4.35949300 -3.72461900 -1.68785300
H                -4.29863400 3.14119300 -3.69321900
H                7.95966700 0.49974900 -0.01230700
H                4.62949600 -3.67213400 3.24771700
H                -7.75040100 -1.00035200 -0.69652900
H                4.03508700 4.04442000 -3.38138300
H                4.76008200 -4.22326300 -2.56331400
H                -4.68706300 3.75578800 2.13976900
H                -4.32496200 -5.06027000 2.44347700
H                0.79106200 -7.38953300 0.59946500
H                3.86632400 4.57501300 2.43866800
H                -0.57999400 6.91580300 -0.91527600
H                -3.33166200 -4.79225500 -3.03514400

1 2 1.0 6 1.0 21 1.0 22 1.0
2 3 1.0 23 1.0 24 1.0
3 4 1.0 25 1.0 26 1.0
4 5 1.0 10 1.0 27 1.0
5 6 1.0 7 1.0 28 1.0
6 29 1.0 30 1.0
7 8 1.5 11 2.0
8 13 1.0
9 10 1.5 31 1.0
10 12 2.0
11
12
13 15 1.0 32 1.0 33 1.0
14 15 1.0 16 1.0 34 1.0 35 1.0
15 18 1.0 36 1.0
16 17 1.0 37 1.0 38 1.0
17 20 1.0 39 1.0 40 1.0
18 19 1.0 41 1.0 42 1.0
19 43 1.0 44 1.0 45 1.0
20 46 1.0 47 1.0 48 1.0
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49 58 2.0
50 55 1.0 59 2.0
51 59 2.0
52 55 1.0 58 2.0
53 54 1.0 57 1.0 80 1.0 82 1.0 83 1.0
54 85 2.0
55 56 1.0 57 1.0 68 1.0 69 1.0
56 71 2.0
57
58 111 1.0
59 105 1.0
60 64 1.0 72 2.0
61 73 2.0
62 64 1.0 73 2.0
63 72 2.0
64 65 1.0 68 1.0 69 1.0 70 1.0
65 71 2.0
66 67 1.0 70 1.0 92 1.0 96 1.0 98 1.0
67 101 2.0
68
69
70
71 115 1.0
72 114 1.0
73 109 1.0
74 78 1.0 86 2.0
75 87 2.0
76 78 1.0 87 2.0
77 80 1.0 86 2.0
78 79 1.0 84 1.0 97 1.0 99 1.0
79 102 2.0
80 81 1.0 82 1.0 83 1.0 84 1.0
81 85 2.0
82
83
84
85 108 1.0
86 112 1.0
87 116 1.0
88 103 2.0
89 94 1.0 104 2.0
90 104 2.0
91 94 1.0 103 2.0
92 93 1.0 96 1.0 98 1.0 100 1.0
93 101 2.0
94 95 1.0 97 1.0 99 1.0 100 1.0
95 102 2.0
96
97
98
99
100
101 106 1.0
102 113 1.0
103 107 1.0
104 110 1.0
105
106
107
108
109
110
111
112
113
114
115
116

C H O 0
6-31G**
****
Ti 0
LANL2DZ
****

Ti 0
LANL2DZ

作者
Author: fuhua 时间: 2024-8-23 01:58
也尝试过把冗余坐标删掉优化，但是有错误提示，进行修改了很多次发现也不奏效就干脆不删了。还想请问一下如果想要删掉但是出现这个错误提示如何修改呢
删掉后的文件如下：
%nprocshared=56
%mem=20GB
%chk=/fs2/home/wangchuan5/test20240821/opt/react2.chk
# opt=(recalc=3,gdiis) hf/3-21g geom=connectivity

react1_OPT

0 1
C                -2.66255400 -1.53468700 7.88489700
C                -3.52243300 -2.29954200 6.88343200
C                -2.65869900 -2.90072600 5.77589700
C                -1.79143900 -1.85477800 5.03145500
C                -0.98529900 -0.99674600 6.04757700
C                -1.88235500 -0.43775600 7.16720700
C                -0.20234900 0.10979600 5.35767700
O                -0.75594800 1.29219600 5.41714000
O                0.31315000 -2.59108200 3.94545300
C                -0.99684300 -2.64482700 3.97716800
O                0.84256200 -0.09846900 4.80704900
O                -1.58434300 -3.37304100 3.23549000
C                -0.07694600 2.38928400 4.78727500
C                0.10033900 4.85703000 4.71021000
C                -0.76753300 3.68365400 5.20206500
C                -0.35671800 6.24770600 5.15620000
C                0.62236000 7.35077200 4.75259000
C                -2.23192300 3.73750300 4.70340900
C                -3.22470500 4.29086600 5.72765400
C                0.13809900 8.74071900 5.15372500
H                -1.97621900 -2.22070100 8.38150500
H                -3.27881700 -1.09161300 8.66280700
H                -4.07753500 -3.09476900 7.37872600
H                -4.26116100 -1.62243700 6.45100800
H                -3.27464500 -3.40447600 5.04395400
H                -2.00179800 -3.65628600 6.20818100
H                -2.45561800 -1.20395400 4.46731700
H                -0.22882000 -1.63538100 6.49727100
H                -2.57863100 0.27912400 6.74386300
H                -1.26287300 0.11044400 7.87123800
H                0.69331700 -1.80214500 4.32665400
H                -0.10427800 2.23779900 3.71524900
H                0.95528700 2.37436900 5.10636800
H                0.15104200 4.83064200 3.62235300
H                1.11949500 4.70292800 5.06533700
H                -0.77164700 3.69674900 6.29054400
H                -1.33203900 6.47378100 4.73191500
H                -0.47967600 6.26025900 6.23799800
H                0.78101900 7.31933500 3.67623900
H                1.58991900 7.15904000 5.21062300
H                -2.27824300 4.32230900 3.78749200
H                -2.55376900 2.73505100 4.43807100
H                -3.24417200 3.67178600 6.62012600
H                -4.22728500 4.30398400 5.31831500
H                -2.98189000 5.29948400 6.03348500
H                -0.02204800 8.80692500 6.22766000
H                -0.80061500 8.97955000 4.66479700
H                0.85858900 9.50276100 4.87773000
O                -4.85373000 2.28465800 0.82359800
O                -2.98442500 3.44436200 -2.23888000
O                -4.63030000 1.95453500 -2.14196900
O                -3.20802800 3.78312100 0.82065000
Ti             -4.22370400 0.65134300 -0.48239400
O                -6.21259800 0.24998200 -0.62899800
Ti             -1.99621000 3.15959000 -0.58115800
O                -1.52445600 5.18374200 -0.75240400
O                -2.56813200 1.56481900 -0.42558200
C                -4.26983400 3.25737000 1.27145600
C                -3.98838800 2.82870200 -2.70247600
O                2.47858200 4.31998500 1.04461700
O                4.47164100 2.88750400 -1.83332600
O                2.58540200 4.04902300 -2.02763900
O                4.39124600 3.18705000 1.12725800
Ti                1.53142300 3.52075700 -0.46855400
O                0.68066700 5.40861000 -0.67489300
Ti                4.19066100 1.49662600 -0.21892400
O                6.22633900 1.45274000 -0.15779000
O                -0.21822500 2.94992800 0.26136200
O                -0.15569300 2.80585800 -1.19191500
O                2.39432900 2.06400300 -0.31005300
C                -0.47584500 5.84212800 -0.78272500
C                3.60059700 4.01384400 1.54823000
C                3.71817800 3.64626000 -2.42364300
O                -2.81284900 -4.91647300 1.17153300
O                -4.02004300 -3.59922300 -1.60904500
O                -2.03081700 -4.59104500 -1.55501800
O                -4.50112600 -3.47501500 1.26796400
Ti             -1.35851700 -4.02611100 0.18508000
O                -0.47897700 -5.87945400 0.44168300
Ti             -3.99491500 -2.01425300 -0.13002600
O                -6.03559800 -1.95146800 -0.40528900
O                -4.10926900 -0.54167000 0.87868900
O                -3.84967100 -0.76809900 -1.46571300
O                -2.23155100 -2.55370200 0.16055500
C                -6.67696300 -0.90453200 -0.57912300
C                -3.88918000 -4.47418600 1.64119400
C                -3.14840600 -4.31744400 -2.07686700
O                4.89987300 -2.45804800 1.70586600
O                3.29920800 -4.23148200 -1.22330000
O                4.96854500 -2.76190400 -1.24187700
O                3.26677500 -3.95986500 1.83794800
Ti                4.41014300 -1.17033800 0.08081800
O                6.42010000 -0.74705800 0.07879400
Ti                2.15763100 -3.63619900 0.25374900
O                1.72746800 -5.65235600 0.45644200
O                4.14486700 0.28261700 1.10525000
O                0.33400900 -3.27970500 0.85095600
O                4.19986200 0.03733100 -1.24932200
O                0.39242900 -3.44516300 -0.59335300
O                2.75254300 -2.03337900 0.12442200
C                6.87976600 0.40115300 -0.02997500
C                0.68088700 -6.31320300 0.49892400
C                4.27929400 -3.34765800 2.27373000
C                4.35949300 -3.72461900 -1.68785300
H                -4.29863400 3.14119300 -3.69321900
H                7.95966700 0.49974900 -0.01230700
H                4.62949600 -3.67213400 3.24771700
H                -7.75040100 -1.00035200 -0.69652900
H                4.03508700 4.04442000 -3.38138300
H                4.76008200 -4.22326300 -2.56331400
H                -4.68706300 3.75578800 2.13976900
H                -4.32496200 -5.06027000 2.44347700
H                0.79106200 -7.38953300 0.59946500
H                3.86632400 4.57501300 2.43866800
H                -0.57999400 6.91580300 -0.91527600
H                -3.33166200 -4.79225500 -3.03514400

C H O 0
6-31G**
****
Ti 0
LANL2DZ
****

Ti 0
LANL2DZ

错误提示如下： (, 下载次数 Times of downloads: 5)

作者
Author: Dempey 时间: 2024-8-23 08:40

fuhua 发表于 2024-8-23 01:58
也尝试过把冗余坐标删掉优化，但是有错误提示，进行修改了很多次发现也不奏效就干脆不删了。还想请问一下 ...

这个错误是说你的关键词geom=connectivity需要有键连信息，而你把键连信息都删掉了，他就会报错，可以把这个关键词删掉
而且你确定你要用HF计算？这严重过时

作者
Author: sobereva 时间: 2024-8-23 09:39
用HF纯属搞笑。先仔细看下文，别浪费时间做无意义的计算
不同DFT泛函的HF成份一览
http://sobereva.com/282（http://bbs.keinsci.com/thread-807-1-1.html）
即便是预优化目的都不能用HF

作者
Author: fuhua 时间: 2024-8-23 09:55

sobereva 发表于 2024-8-23 09:39
用HF纯属搞笑。先仔细看下文，别浪费时间做无意义的计算
不同DFT泛函的HF成份一览
http://sobereva.com/2 ...

ok我知道啦辛苦sob老师~

作者
Author: fuhua 时间: 2024-8-23 11:07

sobereva 发表于 2024-8-23 09:39
用HF纯属搞笑。先仔细看下文，别浪费时间做无意义的计算
不同DFT泛函的HF成份一览
http://sobereva.com/2 ...

经过sob老师的指正，参考了之前对DFT-D3弱相互作用的描述，将我的输入文件重新修改为了：
%nprocshared=56
%mem=20GB
%chk=C:\Users\fuhua\Desktop\data\opt\reactant1-OPT.chk
# opt=(recalc=3,gdiis) genecp nosymm geom=connectivity b3lyp-d3

react1_OPT

0 1
C                10.71380523 -2.83248717 18.40680838
C                9.93272177 -4.13710459 18.59798871
C                10.24024990 -4.77356928 19.95690962
C                11.75735350 -5.02008705 20.18017425
C                12.54314294 -3.68758868 19.96825144
C                12.21713370 -3.06814816 18.59094937
C                14.03803146 -3.86542020 20.18614187
O                14.74421529 -4.05209714 19.07137236
O                12.58347223 -5.22209661 22.54485741
C                11.88483911 -5.76267926 21.53202206
O                14.54879038 -3.85539926 21.30239818
O                11.28990699 -6.81207646 21.69223102
C                16.18053661 -4.26111942 19.22245291
C                18.32028989 -4.47008607 17.98297312
C                16.78182487 -4.49947781 17.83907759
C                19.11678164 -4.58330283 16.67585618
C                20.63151975 -4.45131932 16.88869678
C                16.23666850 -5.80482745 17.20175271
C                15.96538874 -5.71409932 15.69349525
C                21.43680328 -4.57143530 15.58987034
H                10.36399806 -2.08507200 19.13329924
H                10.52799544 -2.41202738 17.41148040
H                8.85454798 -3.95625316 18.51485262
H                10.19557881 -4.84140541 17.79572895
H                9.72514984 -5.73053751 20.06818424
H                9.87133313 -4.11856012 20.75915989
H                12.09382886 -5.74092958 19.42258641
H                12.22550734 -2.98627093 20.75143222
H                12.58309915 -3.73610535 17.80271373
H                12.76834475 -2.12712325 18.48169273
H                13.23466925 -4.54417410 22.25266205
H                16.33348028 -5.11509897 19.89031355
H                16.59903703 -3.37271512 19.70358269
H                18.62822559 -5.28227971 18.65832401
H                18.60764744 -3.53371331 18.48213137
H                16.48115642 -3.64995238 17.20816969
H                18.91044382 -5.54662919 16.19217889
H                18.78151341 -3.80601321 15.97413433
H                20.96468809 -5.22156899 17.59796812
H                20.84702923 -3.48484619 17.36487434
H                16.93840278 -6.62497909 17.40594820
H                15.29813273 -6.08004363 17.69638864
H                15.21288995 -4.94598847 15.48045598
H                15.58557295 -6.66634657 15.30769844
H                16.86516207 -5.46088255 15.12488625
H                21.15032295 -3.79343481 14.87229505
H                21.27100651 -5.54265724 15.10880012
H                22.51145152 -4.47222382 15.77622812
O                13.33164674 1.30277309 20.07326286
O                13.63753393 1.06167072 23.92616120
O                14.23297591 2.84889282 22.58578989
O                12.68810703 -0.49375013 21.43398296
Ti             14.94586729 2.09161233 20.90711916
O                14.30195828 3.80476295 20.13979811
Ti             14.01314645 -0.58680078 22.90240599
O                12.51591969 -1.31255592 23.98012771
O                15.38862190 0.37457603 21.82060405
C                12.59046986 0.27957377 20.39049330
C                13.80666796 2.31419818 23.67676038
O                15.11265328 -4.92443608 23.37895213
O                18.22828714 -4.18099015 25.41293580
O                16.07502764 -3.33262185 25.74464466
O                17.23251173 -5.86802045 23.17033314
Ti             15.34949612 -3.03468177 23.93265975
O                13.58278014 -3.24158413 24.81453711
Ti             18.49334855 -4.37836089 23.45624990
O                19.76796915 -5.80526810 23.92561214
O                14.60090373 -2.35188189 22.23930560
O                15.39640170 -1.08830894 24.21266061
O                17.16985826 -2.92960381 23.14697244
C                12.55076911 -2.41832777 24.70619380
C                15.93960432 -5.89416214 23.12967449
C                17.23511745 -3.75821822 26.14160013
O                20.13772371 2.17441787 17.53100830
O                18.67459354 4.40916937 20.31369188
O                20.82542044 3.52677607 20.16539424
O                17.97615546 3.03238460 17.69971906
Ti             20.65625405 1.71647504 19.37882025
O                22.47101501 2.02639307 18.63894803
Ti             17.46688919 3.00880415 19.61748279
O                16.29215086 4.52174227 19.10383464
O                16.05736757 1.64594297 19.33677523
O                16.70896413 2.80915039 21.41689870
O                18.77154331 1.55293884 19.99125135
C                15.01431603 4.65557890 19.41852839
C                19.04278764 2.67097658 17.05064108
C                19.95777418 4.43591237 20.48864058
O                21.89708831 -4.26248433 20.08933737
O                23.20724598 -1.23364651 21.76265776
O                22.39116207 -3.34048871 22.48276718
O                22.50018857 -2.26853689 19.08065810
Ti             20.68157147 -3.64797885 21.50341914
O                21.19885906 -5.48722052 22.08474700
Ti             21.95918426 -0.78739013 20.29663452
O                23.49618790 0.02156694 19.33812687
O                18.88175556 -4.46187578 21.54982735
O                20.66791796 -0.19516690 18.93080552
O                19.95657703 -3.07970085 23.26580383
O                21.40000329 0.95209016 21.03667804
O                20.56989569 -1.69817081 21.35947923
C                20.76545588 -6.16315766 23.14347734
C                23.49996717 1.19716020 18.72823232
C                22.45345361 -3.56516986 19.16219037
C                23.18955993 -2.28630679 22.55400980
H                13.55595064 2.99065482 24.46702047
H                21.27189618 -7.07483862 23.38258480
H                22.93223526 -4.11087488 18.37619089
H                14.51265589 5.52983120 19.05939290
H                17.39406829 -3.76598685 27.19971365
H                23.91774715 -2.29876083 23.33789076
H                11.79639234 0.04944394 19.71119548
H                19.01292365 2.80156601 15.98900421
H                24.41513070 1.50409733 18.26656564
H                15.49733465 -6.83087187 22.86161321
H                11.66640423 -2.67053297 25.25312785
H                20.35079912 5.31743545 20.95059629

1 2 1.0 6 1.0 21 1.0 22 1.0
2 3 1.0 23 1.0 24 1.0
3 4 1.0 25 1.0 26 1.0
4 5 1.0 10 1.0 27 1.0
5 6 1.0 7 1.0 28 1.0
6 29 1.0 30 1.0
7 8 1.5 11 2.0
8 13 1.0
9 10 1.5 31 1.0
10 12 2.0
11
12
13 15 1.0 32 1.0 33 1.0
14 15 1.0 16 1.0 34 1.0 35 1.0
15 18 1.0 36 1.0
16 17 1.0 37 1.0 38 1.0
17 20 1.0 39 1.0 40 1.0
18 19 1.0 41 1.0 42 1.0
19 43 1.0 44 1.0 45 1.0
20 46 1.0 47 1.0 48 1.0
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49 53 1.0 58 1.5
50 55 1.0 59 1.5
51 53 1.0 59 1.5
52 55 1.0 58 1.5
53 54 1.0 82 1.0 83 1.0 57 1.0
54 85 1.5
55 56 1.0 69 1.0 68 1.0 57 1.0
56 71 1.5
57
58 111 1.0
59 105 1.0
60 64 1.0 72 1.5
61 66 1.0 73 1.5
62 64 1.0 73 1.5
63 66 1.0 72 1.5
64 65 1.0 68 1.0 69 1.0 70 1.0
65 71 1.5
66 67 1.0 98 1.0 96 1.0 70 1.0
67 101 1.5
68
69
70
71 115 1.0
72 114 1.0
73 109 1.0
74 78 1.0 86 1.5
75 80 1.0 87 1.5
76 78 1.0 87 1.5
77 80 1.0 86 1.5
78 79 1.0 97 1.0 99 1.0 84 1.0
79 102 1.5
80 81 1.0 83 1.0 82 1.0 84 1.0
81 85 1.5
82
83
84
85 108 1.0
86 112 1.0
87 116 1.0
88 92 1.0 103 1.5
89 94 1.0 104 1.5
90 92 1.0 104 1.5
91 94 1.0 103 1.5
92 93 1.0 96 1.0 98 1.0 100 1.0
93 101 1.5
94 95 1.0 99 1.0 97 1.0 100 1.0
95 102 1.5
96
97
98
99
100
101 106 1.0
102 113 1.0
103 107 1.0
104 110 1.0
105
106
107
108
109
110
111
112
113
114
115
116

C H O 0
6-31G**
****
Ti 0
LANL2DZ
****

Ti 0
LANL2DZ

希望经过后续调整可以优化成功！！

作者
Author: fuhua 时间: 2024-8-23 11:40
不好意思各位老师，重新看了色散矫正的写法，不应该在泛函后面直接写-d3, 应该在关键词后面写em=gd3bj,修改后重新输入如下，希望可以优化成功：
%nprocshared=56
%mem=20GB
%chk=C:\Users\fuhua\Desktop\data\opt\reactant1-OPT.chk
# opt=(recalc=3,gdiis,em=gd3bj) b3lyp/genecp nosymm geom=connectivity

react1_OPT

0 1
C                10.71380523 -2.83248717 18.40680838
C                9.93272177 -4.13710459 18.59798871
C                10.24024990 -4.77356928 19.95690962
C                11.75735350 -5.02008705 20.18017425
C                12.54314294 -3.68758868 19.96825144
C                12.21713370 -3.06814816 18.59094937
C                14.03803146 -3.86542020 20.18614187
O                14.74421529 -4.05209714 19.07137236
O                12.58347223 -5.22209661 22.54485741
C                11.88483911 -5.76267926 21.53202206
O                14.54879038 -3.85539926 21.30239818
O                11.28990699 -6.81207646 21.69223102
C                16.18053661 -4.26111942 19.22245291
C                18.32028989 -4.47008607 17.98297312
C                16.78182487 -4.49947781 17.83907759
C                19.11678164 -4.58330283 16.67585618
C                20.63151975 -4.45131932 16.88869678
C                16.23666850 -5.80482745 17.20175271
C                15.96538874 -5.71409932 15.69349525
C                21.43680328 -4.57143530 15.58987034
H                10.36399806 -2.08507200 19.13329924
H                10.52799544 -2.41202738 17.41148040
H                8.85454798 -3.95625316 18.51485262
H                10.19557881 -4.84140541 17.79572895
H                9.72514984 -5.73053751 20.06818424
H                9.87133313 -4.11856012 20.75915989
H                12.09382886 -5.74092958 19.42258641
H                12.22550734 -2.98627093 20.75143222
H                12.58309915 -3.73610535 17.80271373
H                12.76834475 -2.12712325 18.48169273
H                13.23466925 -4.54417410 22.25266205
H                16.33348028 -5.11509897 19.89031355
H                16.59903703 -3.37271512 19.70358269
H                18.62822559 -5.28227971 18.65832401
H                18.60764744 -3.53371331 18.48213137
H                16.48115642 -3.64995238 17.20816969
H                18.91044382 -5.54662919 16.19217889
H                18.78151341 -3.80601321 15.97413433
H                20.96468809 -5.22156899 17.59796812
H                20.84702923 -3.48484619 17.36487434
H                16.93840278 -6.62497909 17.40594820
H                15.29813273 -6.08004363 17.69638864
H                15.21288995 -4.94598847 15.48045598
H                15.58557295 -6.66634657 15.30769844
H                16.86516207 -5.46088255 15.12488625
H                21.15032295 -3.79343481 14.87229505
H                21.27100651 -5.54265724 15.10880012
H                22.51145152 -4.47222382 15.77622812
O                13.33164674 1.30277309 20.07326286
O                13.63753393 1.06167072 23.92616120
O                14.23297591 2.84889282 22.58578989
O                12.68810703 -0.49375013 21.43398296
Ti             14.94586729 2.09161233 20.90711916
O                14.30195828 3.80476295 20.13979811
Ti             14.01314645 -0.58680078 22.90240599
O                12.51591969 -1.31255592 23.98012771
O                15.38862190 0.37457603 21.82060405
C                12.59046986 0.27957377 20.39049330
C                13.80666796 2.31419818 23.67676038
O                15.11265328 -4.92443608 23.37895213
O                18.22828714 -4.18099015 25.41293580
O                16.07502764 -3.33262185 25.74464466
O                17.23251173 -5.86802045 23.17033314
Ti             15.34949612 -3.03468177 23.93265975
O                13.58278014 -3.24158413 24.81453711
Ti             18.49334855 -4.37836089 23.45624990
O                19.76796915 -5.80526810 23.92561214
O                14.60090373 -2.35188189 22.23930560
O                15.39640170 -1.08830894 24.21266061
O                17.16985826 -2.92960381 23.14697244
C                12.55076911 -2.41832777 24.70619380
C                15.93960432 -5.89416214 23.12967449
C                17.23511745 -3.75821822 26.14160013
O                20.13772371 2.17441787 17.53100830
O                18.67459354 4.40916937 20.31369188
O                20.82542044 3.52677607 20.16539424
O                17.97615546 3.03238460 17.69971906
Ti             20.65625405 1.71647504 19.37882025
O                22.47101501 2.02639307 18.63894803
Ti             17.46688919 3.00880415 19.61748279
O                16.29215086 4.52174227 19.10383464
O                16.05736757 1.64594297 19.33677523
O                16.70896413 2.80915039 21.41689870
O                18.77154331 1.55293884 19.99125135
C                15.01431603 4.65557890 19.41852839
C                19.04278764 2.67097658 17.05064108
C                19.95777418 4.43591237 20.48864058
O                21.89708831 -4.26248433 20.08933737
O                23.20724598 -1.23364651 21.76265776
O                22.39116207 -3.34048871 22.48276718
O                22.50018857 -2.26853689 19.08065810
Ti             20.68157147 -3.64797885 21.50341914
O                21.19885906 -5.48722052 22.08474700
Ti             21.95918426 -0.78739013 20.29663452
O                23.49618790 0.02156694 19.33812687
O                18.88175556 -4.46187578 21.54982735
O                20.66791796 -0.19516690 18.93080552
O                19.95657703 -3.07970085 23.26580383
O                21.40000329 0.95209016 21.03667804
O                20.56989569 -1.69817081 21.35947923
C                20.76545588 -6.16315766 23.14347734
C                23.49996717 1.19716020 18.72823232
C                22.45345361 -3.56516986 19.16219037
C                23.18955993 -2.28630679 22.55400980
H                13.55595064 2.99065482 24.46702047
H                21.27189618 -7.07483862 23.38258480
H                22.93223526 -4.11087488 18.37619089
H                14.51265589 5.52983120 19.05939290
H                17.39406829 -3.76598685 27.19971365
H                23.91774715 -2.29876083 23.33789076
H                11.79639234 0.04944394 19.71119548
H                19.01292365 2.80156601 15.98900421
H                24.41513070 1.50409733 18.26656564
H                15.49733465 -6.83087187 22.86161321
H                11.66640423 -2.67053297 25.25312785
H                20.35079912 5.31743545 20.95059629

1 2 1.0 6 1.0 21 1.0 22 1.0
2 3 1.0 23 1.0 24 1.0
3 4 1.0 25 1.0 26 1.0
4 5 1.0 10 1.0 27 1.0
5 6 1.0 7 1.0 28 1.0
6 29 1.0 30 1.0
7 8 1.5 11 2.0
8 13 1.0
9 10 1.5 31 1.0
10 12 2.0
11
12
13 15 1.0 32 1.0 33 1.0
14 15 1.0 16 1.0 34 1.0 35 1.0
15 18 1.0 36 1.0
16 17 1.0 37 1.0 38 1.0
17 20 1.0 39 1.0 40 1.0
18 19 1.0 41 1.0 42 1.0
19 43 1.0 44 1.0 45 1.0
20 46 1.0 47 1.0 48 1.0
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49 53 1.0 58 1.5
50 55 1.0 59 1.5
51 53 1.0 59 1.5
52 55 1.0 58 1.5
53 54 1.0 82 1.0 83 1.0 57 1.0
54 85 1.5
55 56 1.0 69 1.0 68 1.0 57 1.0
56 71 1.5
57
58 111 1.0
59 105 1.0
60 64 1.0 72 1.5
61 66 1.0 73 1.5
62 64 1.0 73 1.5
63 66 1.0 72 1.5
64 65 1.0 68 1.0 69 1.0 70 1.0
65 71 1.5
66 67 1.0 98 1.0 96 1.0 70 1.0
67 101 1.5
68
69
70
71 115 1.0
72 114 1.0
73 109 1.0
74 78 1.0 86 1.5
75 80 1.0 87 1.5
76 78 1.0 87 1.5
77 80 1.0 86 1.5
78 79 1.0 97 1.0 99 1.0 84 1.0
79 102 1.5
80 81 1.0 83 1.0 82 1.0 84 1.0
81 85 1.5
82
83
84
85 108 1.0
86 112 1.0
87 116 1.0
88 92 1.0 103 1.5
89 94 1.0 104 1.5
90 92 1.0 104 1.5
91 94 1.0 103 1.5
92 93 1.0 96 1.0 98 1.0 100 1.0
93 101 1.5
94 95 1.0 99 1.0 97 1.0 100 1.0
95 102 1.5
96
97
98
99
100
101 106 1.0
102 113 1.0
103 107 1.0
104 110 1.0
105
106
107
108
109
110
111
112
113
114
115
116

C H O 0
6-31G**
****
Ti 0
LANL2DZ
****

Ti 0
LANL2DZ

作者
Author: sobereva 时间: 2024-8-24 06:13

fuhua 发表于 2024-8-23 11:41
参考了这个帖子http://bbs.keinsci.com/thread-27841-1-1.html

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

作者
Author: fuhua 时间: 2024-8-25 11:36

sobereva 发表于 2024-8-24 06:13
有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员 ...

好的sob老师已按照格式重新修改

作者
Author: tianmafei 时间: 2024-8-25 15:20

fuhua 发表于 2024-8-23 11:40
不好意思各位老师，重新看了色散矫正的写法，不应该在泛函后面直接写-d3, 应该在关键词后面写em=gd3bj,修改 ...

要优化气相下的结构或是在溶液中的结构？

作者
Author: fuhua 时间: 2024-8-25 16:03

tianmafei 发表于 2024-8-25 15:20
要优化气相下的结构或是在溶液中的结构？

液固反应

作者
Author: tianmafei 时间: 2024-8-25 16:45

fuhua 发表于 2024-8-25 16:03
液固反应

试试这个输入文件，是优化气相下的结构。另外你的内存给得有点少，56核，可以平均每核给4G内存。 (, 下载次数 Times of downloads: 5)

作者
Author: fuhua 时间: 2024-8-25 19:17

tianmafei 发表于 2024-8-25 16:45
试试这个输入文件，是优化气相下的结构。另外你的内存给得有点少，56核，可以平均每核给4G内存。

太感谢您了~我去试一下！！

欢迎光临计算化学公社 (http://bbs.keinsci.com/)