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wyhzj1987

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 154.2
帖子: 67
在线: 9.1小时
虫号: 794868
注册: 2009-06-15
性别: GG
专业: 化学反应工程

[求助] 赝势基组的问题

请教高手，“密度泛函方法即B3LYP，在6-31G(d，p）（Rh和P用LANL2DZ，并对Rh加f极化函数，指数为:1.350，对P加d极化函数，指数为:0.372水平下，用Berny梯度优化得到氢甲酞化反应循环系列基元反应的中间体，过渡态和产物的几何构型”。
我现在是对一个Pd和双齿膦的配体进行优化，如果用上面这句话中所描述的方法，那Pd和P的极化函数的指数是多少，在哪里能够查到？并且怎样编写程序？请教高手！

我上传一个我自己写的，不知道对不对，请高手指正一下！
%chk=Pd-LL.chk
%mem=3000MB
%nproc=3
# opt freq b3lyp/gen pseudo=read pop=nbo geom=connectivity

Pd(l-L)dba

0 1
C                0.00000000 0.00000000 0.00000000
C                0.00000000 0.00000000 1.39516000
C                1.20775100 0.00000000 2.09269800
C                2.41626000 -0.00119900 1.39504400
C                2.41618200 -0.00167800 0.00021900
C                1.20797600 -0.00068200 -0.69738200
H                -0.95231700 0.00045000 -0.54975900
H                -0.95251300 0.00131500 1.94466800
H                3.36846301 -0.00262292 -0.54990300
H                1.20815900 -0.00086200 -1.79698600
C                3.74964796 -0.00128162 2.16554807
H                4.04666676 1.00722730 2.36451940
H                4.50135328 -0.48506578 1.57750725
C                1.20786303 0.00088786 3.63269774
H                1.66971197 -0.89579469 3.98984751
H                0.20024960 0.04958710 3.98940988
P                3.53594437 -0.91842434 3.78112227
P                2.16181171 1.48395550 4.25510619
Pd                4.30594673 0.74992411 5.78887887
C                5.17319299 -0.05208405 7.46433905
H                4.76282637 -1.02296952 7.64840601
C                4.40588260 1.27356675 7.62397839
H                4.93265492 2.20424232 7.58856773
C                6.69353695 -0.16975184 7.24914489
C                7.21457011 -0.20037689 5.95529097
C                7.54968215 -0.24559968 8.34769422
C                8.59139720 -0.30750728 5.76011927
H                6.53927527 -0.14133556 5.08941986
C                8.92703173 -0.35177317 8.15264234
H                7.13920995 -0.22129683 9.36752311
C                9.44797417 -0.38287429 6.85912439
H                9.00210514 -0.33228437 4.74031458
H                9.60185434 -0.41114424 9.01899317
H                10.53352252 -0.46727916 6.70499150
C                2.88041391 1.25974058 7.83458258
O                2.24914925 2.34044927 7.96551849
C                2.12487873 -0.08123375 7.88512399
H                2.66163429 -1.00014531 7.77379102
C                0.78251761 -0.10144563 8.07012437
H                0.24395305 0.81638176 8.18166406
C                0.03223754 -1.44539887 8.11981829
C                -0.47223621 -2.00643378 6.94626919
C                -0.14289360 -2.10183917 9.33799864
C                -1.15226281 -3.22330586 6.99107871
H                -0.33467057 -1.48828163 5.98614637
C                -0.82224518 -3.31957443 9.38285574
H                0.25480093 -1.65988558 10.26300951
C                -1.32703853 -3.88030181 8.20969527
H                -1.55046953 -3.66527280 6.06620404
H                -0.95981882 -3.83712350 10.34342364
H                -1.86319805 -4.83978034 8.24477034
C                0.99561753 2.78233285 4.77144659
C                3.22874426 2.12073835 2.92523306
C                1.90126079 -1.71791057 3.81323775
C                4.83382405 -2.18487745 3.93605726
C                1.66771393 3.68882851 5.81937410
H                2.47206343 4.22657076 5.36247680
H                0.94921872 4.38157135 6.20508383
H                2.04883551 3.08818100 6.61866686
C                0.59088657 3.62504451 3.54766969
H                1.47049303 3.97138135 3.04642796
H                0.01128664 3.02521075 2.87747315
H                0.00967096 4.46406164 3.86882178
C                -0.25852718 2.13175208 5.38419916
H                0.03582927 1.35172636 6.05488102
H                -0.81798745 2.87019639 5.91955343
H                -0.86480926 1.72130676 4.60390647
C                3.27249527 3.65857236 2.99417087
H                2.46394667 4.06435828 2.42278051
H                3.18209517 3.97263930 4.01303777
H                4.20184244 4.00721410 2.59459262
C                4.65229993 1.55854471 3.09560780
H                4.65368893 0.81956819 3.86943710
H                4.97230644 1.11337571 2.17673871
H                5.31999791 2.35207536 3.35902480
C                2.66422627 1.68391408 1.56064375
H                3.32791891 0.97568808 1.11027945
H                1.70341673 1.23399524 1.69963323
H                2.56911329 2.53855132 0.92389520
C                1.16728665 -1.43897734 2.48844410
H                0.42127375 -0.68812516 2.64524257
H                1.86929143 -1.09700053 1.75691067
H                0.70132592 -2.33800221 2.14270592
C                1.07692832 -1.15392106 4.98541172
H                1.61193170 -0.34778056 5.44236782
H                0.13659138 -0.79656877 4.62076701
H                0.90951166 -1.92555124 5.70753258
C                2.07637422 -3.23732140 3.99303205
H                2.60246020 -3.43032647 4.90455967
H                1.11482838 -3.70523754 4.03023520
H                2.63350379 -3.63209430 3.16922321
C                6.21659571 -1.52391675 3.78548006
H                6.97950492 -2.23336349 4.02951870
H                6.34615241 -1.19394155 2.77591014
H                6.28488631 -0.68520645 4.44638961
C                4.64952822 -3.24610167 2.83540372
H                5.60543339 -3.51956722 2.43997751
H                4.17427114 -4.11068660 3.24955783
H                4.04083044 -2.84539497 2.05193633
C                4.73355363 -2.85622769 5.31838670
H                4.10534037 -3.71975392 5.25078085
H                5.70961944 -3.14985212 5.64393274
H                4.31603267 -2.16553442 6.02089582

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

C O H 0
6-31G**
****
Pd P 0
lanl2dz
****
Pd 0
f 1 1.0
1.472 1.000
****
P 0
d 1.0
0.364 1.00
****

Pd P 0
lanl2dz

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