版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
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

回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

关于电荷和自旋多重度的问题已经有7人回复
谁有各原子轨道半径数据+如何确定某元素的自旋多重度？已经有3人回复
【求助】人工设定配合物中金属原子自旋态进行结构优化结算已经有6人回复
【求助】请问Gaussian计算带电荷有机物时电荷和自旋多重度如何选择已经有18人回复
【求助】关于石墨烯吸附锂原子后自旋多重度选择的问题已经有10人回复
【求助】有机正负离子的自旋多重度是多少呢已经有19人回复
【求助】这个结构的自旋多重度为何是5而不是4呢已经有11人回复
【讨论】话题：Ir(111)配合物用高斯优化时的自旋多重度已经有3人回复
【求助】Gaussian程序中需要的自旋多重度如何确定已经有7人回复
【求助】一个二价钴配合物的自旋多重度--附不同自旋多重度的计算结果已经有11人回复
【转载】自旋多重度的定义及常用软件设置方法已经有7人回复

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

lihb734

铁杆木虫 (职业作家)

站在计算化学入门的门槛上

QC强帖: 2
应助: 132 (高中生)
金币: 7495.4
散金: 9378
红花: 74
帖子: 3107
在线: 1177.3小时
虫号: 448403
注册: 2007-11-01
性别: GG
专业: 理论和计算化学

★ ★ ★
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 ]

赞一下(2人)

回复此楼

前途光明，出路难觅！

2楼2010-05-11 18:05:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

雨晨田木

金虫 (小有名气)

应助: 17 (小学生)
金币: 1177.7
散金: 91
红花: 1
帖子: 219
在线: 49.6小时
虫号: 1012487
注册: 2010-05-06
性别: GG
专业: 理论和计算化学

★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
yzcluster(金币+1): 2010-05-12 18:00:54

输入文件中的0 2,0是分子电荷数,应该改成1,2是自旋多重度,应该没错

赞一下(2人)

回复此楼

[url=http://ip.WoTuLa.com][img]http://i.WoTuLa.com/note.png?name=雨晨田木&amp;amp;amp;say=不要太辛苦哦。[/img][/url]

3楼2010-05-11 20:48:25

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

雨晨田木

金虫 (小有名气)

应助: 17 (小学生)
金币: 1177.7
散金: 91
红花: 1
帖子: 219
在线: 49.6小时
虫号: 1012487
注册: 2010-05-06
性别: GG
专业: 理论和计算化学

★
小木虫(金币+0.5):给个红包，谢谢回帖交流

刚才说错了,自旋多重度应该改为1
而且画分子构型可以先用ChemDraw,再用Chem3D生成gjf文件,最后用GV调整

赞一下(1人)

回复此楼

[url=http://ip.WoTuLa.com][img]http://i.WoTuLa.com/note.png?name=雨晨田木&amp;amp;amp;say=不要太辛苦哦。[/img][/url]

4楼2010-05-11 21:23:25

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
注册: 2006-07-01
专业: 无机纳米化学

引用回帖:

Originally posted by lihb734 at 2010-05-11 18:05:48:
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 func ...

多谢楼上回复

1、这样我应该如何计算，自旋多重度为2的话就会出现a和b电子，这样我拿着开壳层的结果去解释闭壳层体系，编辑不直接砍死才怪。。。。有没有其它计算方法？

2、我采用混合基组，对P原子使用更高一点的基组应该就可以解决这个问题吧

感谢！

赞一下

回复此楼

5楼2010-05-12 09:08:09

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
注册: 2006-07-01
专业: 无机纳米化学

引用回帖:

Originally posted by 雨晨田木 at 2010-05-11 21:23:25:
刚才说错了,自旋多重度应该改为1
而且画分子构型可以先用ChemDraw,再用Chem3D生成gjf文件,最后用GV调整

多谢回复，我是从晶体中得到的坐标

赞一下

回复此楼

6楼2010-05-12 09:09:25

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
注册: 2006-07-01
专业: 无机纳米化学

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 ]

赞一下

回复此楼

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

zhangmt

至尊木虫 (著名写手)

我叫MT

QC强帖: 5
应助: 99 (初中生)
金币: 6961.8
散金: 10406
红花: 49
帖子: 1761
在线: 763.2小时
虫号: 880392
注册: 2009-10-22
性别: GG
专业: 理论和计算化学

★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
yzcluster(金币+3): 2010-05-12 18:01:11

这个不是软件分析的错误，要么你的结构有疑问，要么你的电子数算错了。
假设你的结构没问题，两个P配体电子数成对了，咪唑是丢了1一个H过来跟Cu成σ配位的，也成对了。那么再带来的Br就出现称单电子了。所以总数电子一定是奇数的，多重度只能是2/4/6/8之类的。或者说，Cu与Br成σ配位或者成离子键都好，可以配对，那么咪唑丢了一个H来配位，少了一个电子，自然也出现成单电子了。总之电子个数肯定是单数。
那么单独的这个电子总要找地方分布的。可选的地方也就是N/P/Br上面。然而P价层已满，你的lanl2dz基组没有极化和弥散函数，没地方放这个电子了，所以才会有那个警告的信息。如你所言，给他加一个弥散函数就应该没有这个警告信息了。
如果你非要认为你的结构是闭壳层的——比如你有实验证据，那么你就要考虑一下那个咪唑环上β位的N上是不是还应该接着一个H原子了——这样咪唑应该是以N的孤对电子去配位Cu的，总体电子数才会是偶数——这看着不怎么合理，跟你的图示也有冲突，但由于你的结构从单晶中来，是不会有H原子的信息的，也不排除这个可能。
总体上看，应该就是开壳层的。多重度应该用2/4/6/8之类的去试试看。

[ Last edited by zhangmt on 2010-5-13 at 13:36 ]

赞一下(2人)

回复此楼

一群自以为正义凛然的年轻人将一切不能以科学解释的事情定性为封建迷信并大刀阔斧地进行消灭，其实这是修养不足学识浅薄的一种体现，也是可恶的偏执和愚蠢的自以

8楼2010-05-12 11:15:23

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
注册: 2006-07-01
专业: 无机纳米化学

yzcluster:到底是晶体还是分子，情况可不太一样 2010-05-12 18:01:36

引用回帖:

Originally posted by zhangmt at 2010-05-12 11:15:23:
这个不是软件分析的错误，要么你的结构有疑问，要么你的电子数算错了。
假设你的结构没问题，两个P配体电子数成对了，咪唑是丢了1一个H过来跟Cu成σ配位的，也成对了。那么再带来的Br就出现称单电子了。所以总数 ...

非常感谢楼上专家的回复，分析的太彻底了，我再仔细看看晶体结构，再次感谢！！！

赞一下(1人)

回复此楼

9楼2010-05-12 11:37:24

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

faqianliu

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 1042.7
散金: 75
红花: 1
帖子: 165
在线: 180.6小时
虫号: 263012
注册: 2006-07-01
专业: 无机纳米化学

多谢zhangmt 提醒，晶体上是少了个氢。。。。上帝啊，原谅我吧。。。
这样加上一个氢后体系就成了闭壳层体系，再次感谢楼上各位的提醒，学到了很多知识，现把我的输入文件贴出来，请各位指正一下还有没有其它错误
%nproc=6
%mem=10GB
%chk=/root/zm/zm.chk
# td=(nstates=100) B3LYP/genecp Pop=FULL scrf=(pcm,solvent=acetonitrile,read)

zm-td-dmf

0 1
Cu                4.08370000 8.63430000 2.60870000
Br                3.47320000 6.21750000 2.27300000
P                6.06510000 8.74430000 3.68540000
P                3.62720000 9.76350000 0.68050000
N                2.67390000 9.22570000 3.98110000
N                1.55970000 10.24750000 5.56080000
H                1.38210000 10.79820000 6.19640000
C                6.79520000 13.05920000 5.29720000
H                6.97770000 13.92320000 5.59150000
C                6.61660000 11.95400000 6.19640000
H                6.64670000 12.11190000 7.11200000
C                6.40220000 10.68200000 5.75700000
H                6.28900000 9.99620000 6.37630000
C                6.35020000 10.39150000 4.37350000
C                6.46350000 11.48660000 3.50290000
H                6.38930000 11.34140000 2.58730000
C                6.67160000 12.72950000 3.94020000
H                6.73710000 13.41290000 3.31080000
C                5.25940000 6.20940000 6.78500000
H                4.49440000 5.87220000 7.18960000
C                5.13200000 7.09100000 5.70800000
H                4.28880000 7.33730000 5.40140000
C                6.27820000 7.59880000 5.09280000
C                7.49900000 7.20220000 5.58940000
H                8.28000000 7.54200000 5.21550000
C                7.57890000 6.29910000 6.63990000
H                8.41040000 6.00350000 6.93620000
C                6.44890000 5.84690000 7.23870000
H                6.50970000 5.27850000 7.97240000
C                9.88350000 7.74790000 1.31610000
H                10.64010000 7.51420000 0.82970000
C                8.72630000 7.04810000 1.14240000
H                8.68670000 6.34200000 0.53950000
C                7.61030000 7.40560000 1.88220000
H                6.82630000 6.91800000 1.77190000
C                7.61290000 8.42110000 2.74870000
C                8.79930000 9.13980000 2.93880000
H                8.81840000 9.83950000 3.55190000
C                9.94100000 8.82780000 2.22760000
H                10.72630000 9.31280000 2.34610000
C                1.92150000 9.60330000 0.09200000
C                1.38140000 8.32760000 -0.06540000
H                1.89620000 7.59380000 0.18190000
C                0.15060000 8.10910000 -0.55790000
H                -0.14450000 7.24390000 -0.72960000
C                -0.71150000 9.25090000 -0.81750000
H                -1.58950000 9.13350000 -1.10150000
C                -0.22300000 10.43190000 -0.64170000
H                -0.75100000 11.17590000 -0.82160000
C                1.10170000 10.61890000 -0.17980000
H                1.41420000 11.48790000 -0.06130000
C                4.51310000 12.38720000 -0.05520000
H                4.92450000 12.01330000 -0.80110000
C                3.82750000 11.55480000 0.82560000
C                3.28810000 12.21540000 1.95580000
H                2.84690000 11.70770000 2.59750000
C                3.38250000 13.51390000 2.14180000
H                2.99120000 13.90550000 2.88770000
C                4.07070000 14.30590000 1.21600000
H                4.15770000 15.22160000 1.35290000
C                4.59900000 13.72990000 0.14100000
H                5.03580000 14.25530000 -0.49050000
C                6.13410000 8.55880000 -2.99810000
H                6.64160000 8.26320000 -3.71950000
C                6.67150000 8.61810000 -1.76980000
H                7.56540000 8.39330000 -1.64520000
C                5.89780000 9.01350000 -0.67030000
H                6.29060000 9.05900000 0.16960000
C                4.58180000 9.33180000 -0.80930000
C                4.05690000 9.30150000 -2.07020000
H                3.16330000 9.52630000 -2.19690000
C                4.84050000 8.93640000 -3.18000000
H                4.47420000 8.95410000 -4.03420000
C                1.38730000 8.67880000 4.06280000
H                1.03770000 7.99420000 3.53960000
C                0.74940000 9.35330000 5.06830000
H                -0.12160000 9.19790000 5.35240000
C                2.69510000 10.15530000 4.90890000
H                3.43540000 10.68960000 5.08470000

C H N P Br 0
6-31+G*
****
Cu 0
Lanl2dz
****

Cu 0
Lanl2dz

EPS=36.71
RSOLV=2.647
DENSITY=0.00778
EPSINF=1.75

赞一下

回复此楼

10楼2010-05-12 11:52:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 faqianliu 的主题更新

返回列表