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陈晓翠

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1738.4
散金: 21
红花: 1
帖子: 175
在线: 258.9小时
虫号: 522919
注册: 2008-03-12
性别: MM
专业: 配位化学

[求助] BSSE校正计算时的自旋多重度

我第一次用高斯计算BSSE校正，不知道对于总的和两个片段分别的自旋多重度应该如何选择。附上我的输入文件，还请各位虫友们不吝赐教，这个体系该如何选择自旋多重度。
%mem=16GB
%nprocshared=12
%chk=E:\chenxiaocui\M-SA\M-SA.chk
# m062x/6-31++g(d,p) scf(qc) geom=connectivity counter=2

M-SA

0 4 0 2 0 1

Co(Fragment=1) 15.43280000 13.64410000 8.27250000
Cl(Fragment=1) 17.78250000 14.16820000 8.03220000
Cl(Fragment=1) 14.92060000 12.63320000 6.14450000
N(Fragment=1)    15.82570000 11.75320000 9.22330000
N(Fragment=1)    15.58770000 14.16140000 10.38360000
N(Fragment=1)    13.30130000 13.60210000 8.64970000
N(Fragment=1)    14.80040000 15.61830000 7.71180000
C(Fragment=1)    15.93920000 10.57010000 8.64180000
H(Fragment=1)    15.80720000 10.51240000 7.70270000
C(Fragment=1)    16.24360000 9.40320000 9.34380000
H(Fragment=1)    16.31660000 8.57340000 8.88690000
C(Fragment=1)    16.43500000 9.46650000 10.69190000
H(Fragment=1)    16.64250000 8.67870000 11.18060000
C(Fragment=1)    16.32460000 10.69820000 11.35710000
C(Fragment=1)    16.00930000 11.81920000 10.56900000
C(Fragment=1)    15.86420000 13.10750000 11.18860000
C(Fragment=1)    16.02330000 13.23180000 12.58460000
C(Fragment=1)    16.36860000 12.07380000 13.35130000
H(Fragment=1)    16.49470000 12.15500000 14.28940000
C(Fragment=1)    16.51760000 10.87270000 12.76550000
H(Fragment=1)    16.75610000 10.12290000 13.29790000
C(Fragment=1)    15.85540000 14.50680000 13.14100000
H(Fragment=1)    15.93120000 14.63450000 14.07920000
C(Fragment=1)    15.58190000 15.56260000 12.32160000
H(Fragment=1)    15.47120000 16.43370000 12.68410000
C(Fragment=1)    15.46580000 15.35240000 10.94250000
H(Fragment=1)    15.29140000 16.10010000 10.38310000
C(Fragment=1)    12.56390000 12.56420000 8.99680000
H(Fragment=1)    12.99740000 11.73460000 9.15890000
C(Fragment=1)    11.16800000 12.62910000 9.13810000
H(Fragment=1)    10.66890000 11.85360000 9.36640000
C(Fragment=1)    10.54160000 13.82350000 8.94210000
H(Fragment=1)    9.59940000 13.88870000 9.04360000
C(Fragment=1)    11.29150000 14.95910000 8.58910000
C(Fragment=1)    12.68090000 14.78740000 8.42530000
C(Fragment=1)    13.48250000 15.87120000 7.94160000
C(Fragment=1)    12.88650000 17.11470000 7.67430000
C(Fragment=1)    11.47820000 17.27600000 7.90350000
H(Fragment=1)    11.07230000 18.12050000 7.74650000
C(Fragment=1)    10.72490000 16.24910000 8.33730000
H(Fragment=1)    9.79530000 16.38310000 8.47960000
C(Fragment=1)    13.70940000 18.11650000 7.13890000
H(Fragment=1)    13.35120000 18.97550000 6.94870000
C(Fragment=1)    15.02740000 17.85400000 6.89130000
H(Fragment=1)    15.59120000 18.52470000 6.52400000
C(Fragment=1)    15.53500000 16.58440000 7.18620000
H(Fragment=1)    16.44980000 16.40780000 7.00020000
C(Fragment=2)    12.73590000 10.42710000 12.55510000
H(Fragment=2)    12.35300000 10.94250000 11.81470000
H(Fragment=2)    12.06700000 10.32840000 13.26460000
H(Fragment=2)    13.52040000 10.89620000 12.90870000
C(Fragment=2)    13.72080000 8.20430000 13.02300000
H(Fragment=2)    13.93900000 7.36220000 12.57170000
H(Fragment=2)    14.53870000 8.59900000 13.39120000
H(Fragment=2)    13.08620000 8.03070000 13.74930000
C(Fragment=2)    13.01050000 8.82620000 10.79040000
H(Fragment=2)    13.30380000 7.96710000 10.51030000
N(Fragment=2)    13.13100000 9.11640000 12.07790000
O(Fragment=2)    12.55920000 9.56090000 9.93940000

1 2 1.0 3 1.0 4 1.0 5 1.0 6 1.0 7 1.0
2
3
4 8 1.0 15 1.0
5 16 1.0 26 1.0
6 28 1.0 35 1.0
7 36 1.0 46 1.0
8 9 1.0 10 1.0
9
10 11 1.0 12 1.0
11
12 13 1.0 14 1.0
13
14 15 1.0 20 1.0
15 16 1.0
16 17 1.0
17 18 1.0 22 1.0
18 19 1.0 20 1.0
19
20 21 1.0
21
22 23 1.0 24 1.0
23
24 25 1.0 26 1.0
25
26 27 1.0
27
28 29 1.0 30 1.0
29
30 31 1.0 32 1.0
31
32 33 1.0 34 1.0
33
34 35 1.0 40 1.0
35 36 1.0
36 37 1.0
37 38 1.0 42 1.0
38 39 1.0 40 1.0
39
40 41 1.0
41
42 43 1.0 44 1.0
43
44 45 1.0 46 1.0
45
46 47 1.0
47
48 49 1.0 50 1.0 51 1.0 58 1.0
49
50
51
52 53 1.0 54 1.0 55 1.0 58 1.0
53
54
55
56 57 1.0 58 1.0 59 1.0
57
58
59

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