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faqianliu

银虫 (小有名气)

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注册: 2006-07-01
专业: 无机纳米化学

[交流] 【求助】关于一个配合物的自旋多重度和P原子的警告已有4人参与

想了想，还是放在新手直通车吧，因为问题可能非常初级

算一个一价铜配合物的TD，利用GV生成GJF文件，显示自旋多重度为2，但是我怎么感觉一价Cu的话，应该是d(10)，应该是闭壳层啊，不解，高手给指点下

另，按自旋多重度为2计算的话，2个P原子都出现警告，高手给看看是什么原因造成的
输入文件：
%chk=C:\l.chk
# b3lyp/lanl2dz td

test

0 2
Cu                4.08380000 8.63430000 2.60870000
Br                3.47340000 6.21750000 2.27300000
P                6.06510000 8.74430000 3.68540000
P                3.62740000 9.76340000 0.68030000
N                2.67350000 9.22570000 3.98310000
N                1.56050000 10.26900000 5.57920000
C                6.79690000 13.06170000 5.29520000
H                6.97980000 13.92570000 5.58740000
C                6.61790000 11.95650000 6.19640000
H                6.64930000 12.11570000 7.11200000
C                6.40310000 10.68200000 5.75910000
H                6.29030000 9.99620000 6.37630000
C                6.35050000 10.39030000 4.37140000
C                6.46350000 11.48790000 3.50290000
H                6.38790000 11.34260000 2.58730000
C                6.67300000 12.72950000 3.94020000
H                6.73980000 13.41160000 3.31080000
C                5.25980000 6.20810000 6.78300000
H                4.49480000 5.86840000 7.18760000
C                5.13200000 7.09100000 5.70800000
H                4.29020000 7.33860000 5.40140000
C                6.27820000 7.59880000 5.09280000
C                7.49900000 7.20220000 5.58940000
H                8.28040000 7.54320000 5.21340000
C                7.58160000 6.30030000 6.63990000
H                8.41350000 6.00600000 6.93420000
C                6.45020000 5.84820000 7.23870000
H                6.51100000 5.28100000 7.97240000
C                9.88480000 7.74910000 1.31610000
H                10.64150000 7.51540000 0.82970000
C                8.72600000 7.04810000 1.14450000
H                8.68530000 6.34200000 0.53950000
C                7.61000000 7.40560000 1.88430000
H                6.82600000 6.91800000 1.77390000
C                7.61290000 8.42110000 2.74870000
C                8.79790000 9.14110000 2.93880000
H                8.81570000 9.84080000 3.55190000
C                9.94070000 8.82780000 2.22960000
H                10.72590000 9.31280000 2.34820000
C                1.92180000 9.60330000 0.08990000
C                1.38140000 8.32760000 -0.06540000
H                1.89620000 7.59380000 0.18190000
C                0.15160000 8.10910000 -0.55590000
H                -0.14390000 7.24390000 -0.72550000
C                -0.71150000 9.25090000 -0.81750000
H                -1.58950000 9.13350000 -1.10150000
C                -0.22200000 10.43450000 -0.63970000
H                -0.75140000 11.17720000 -0.81950000
C                1.10300000 10.62010000 -0.17980000
H                1.41550000 11.48920000 -0.06130000
C                4.51350000 12.38720000 -0.05720000
H                4.92350000 12.01330000 -0.80320000
C                3.82750000 11.55480000 0.82560000
C                3.28810000 12.21540000 1.95580000
H                2.84550000 11.70640000 2.59750000
C                3.38250000 13.51390000 2.14180000
H                2.99090000 13.90550000 2.88980000
C                4.07030000 14.30710000 1.21800000
H                4.15740000 15.22290000 1.35500000
C                4.60040000 13.72990000 0.14100000
H                5.03810000 14.25530000 -0.48840000
C                6.13310000 8.55880000 -3.00010000
H                6.64030000 8.26190000 -3.71950000
C                6.67110000 8.61690000 -1.76780000
H                7.56540000 8.39330000 -1.64520000
C                5.89640000 9.01220000 -0.67030000
H                6.29030000 9.05770000 0.17170000
C                4.58180000 9.33180000 -0.80930000
C                4.05730000 9.30150000 -2.07230000
H                3.16370000 9.52760000 -2.19900000
C                4.83780000 8.93770000 -3.18000000
H                4.47290000 8.95540000 -4.03420000
C                1.38730000 8.68000000 4.06280000
H                1.03330000 7.99790000 3.54170000
C                0.75770000 9.36340000 5.07440000
H                -0.11360000 9.20670000 5.36060000
C                2.69380000 10.15530000 4.90890000
H                3.43780000 10.68710000 5.07850000

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3 13 1.0 22 1.0 35 1.0
4 40 1.0 53 1.0 68 1.0
5 73 1.0 77 1.0
6 75 1.0 77 1.0
7 8 1.0 9 1.0 16 1.0
8
9 10 1.0 11 1.0
10
11 12 1.0 13 1.0
12
13 14 1.0
14 15 1.0 16 1.0
15
16 17 1.0
17
18 19 1.0 20 1.0 27 1.0
19
20 21 1.0 22 1.0
21
22 23 1.0
23 24 1.0 25 1.0
24
25 26 1.0 27 1.0
26
27 28 1.0
28
29 30 1.0 31 1.0 38 1.0
30
31 32 1.0 33 1.0
32
33 34 1.0 35 1.0
34
35 36 1.0
36 37 1.0 38 1.0
37
38 39 1.0
39
40 41 1.0 49 1.0
41 42 1.0 43 1.0
42
43 44 1.0 45 1.0
44
45 46 1.0 47 1.0
46
47 48 1.0 49 1.0
48
49 50 1.0
50
51 52 1.0 53 1.0 60 1.0
52
53 54 1.0
54 55 1.0 56 1.0
55
56 57 1.0 58 1.0
57
58 59 1.0 60 1.0
59
60 61 1.0
61
62 63 1.0 64 1.0 71 1.0
63
64 65 1.0 66 1.0
65
66 67 1.0 68 1.0
67
68 69 1.0
69 70 1.0 71 1.0
70
71 72 1.0
72
73 74 1.0 75 1.0
74
75 76 1.0
76
77 78 1.0
78

计算结果

Rotational constants (GHZ):    0.0777527    0.0571545    0.0554375
Standard basis: LANL2DZ (5D, 7F)
There are 481 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
481 basis functions,  1246 primitive gaussians, 483 cartesian basis functions
159 alpha electrons    158 beta electrons
   nuclear repulsion energy    5559.8336536495 Hartrees.

Warning!  P  atom 3 may be hypervalent but has no d functions.
Warning!  P  atom 4 may be hypervalent but has no d functions.

NAtoms= 78 NActive= 78 NUniq= 78 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 42486 NPrTT=  308207 LenC2= 37169 LenP2D=  137146.
LDataN:  DoStor=F MaxTD1= 5 Len=  102
LDataN:  DoStor=T MaxTD1= 5 Len=  102
NBasis= 481 RedAO= T  NBF= 481
NBsUse= 481 1.00D-06 NBFU= 481
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500

请高手心情好的时候就以上两个问题给指点下，谢谢！
看不懂faq的人爬过

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1楼2010-05-11 16:16:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

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刚刚测试了一下
如果电荷和自旋多重度分别用0，2计算，结果会显示
159 alpha electrons    158 beta electrons，为开壳层

如果电荷和自旋多重度分别用1，1计算，结果会显示
158 alpha electrons    158 beta electrons，为闭壳层

如果电荷和自旋多重度分别用-1，1计算，结果会显示
159 alpha electrons    159 beta electrons，为闭壳层

关键是上面哪种闭壳层计算方法是正确的，请高手指点下

我自己分析了一下，软件默认为二价铜d9，实际应为一价铜d10，也就是说，软件分析的少了一个电子，所以才造成开壳层，那么补上这个电子应该就是159 alpha electrons 159 beta electrons,也就是说电荷和自旋多重度分别用-1，1计算正确，不知道有没有道理

[ Last edited by faqianliu on 2010-5-12 at 09:21 ]

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7楼2010-05-12 09:18:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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lihb734

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小木虫(金币+0.5):给个红包，谢谢回帖交流
yzcluster(金币+2): 2010-05-12 18:00:43

1)你对多重度的认识是对，但软件误以为Cu为+2价，因为它要稳定一些。
2）
Warning! P atom 3 may be hypervalent but has no d functions.
Warning! P atom 4 may be hypervalent but has no d functions. 希望你采用更好的基组，比如6-31+G*

[ Last edited by lihb734 on 2010-5-11 at 18:07 ]

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