博文
gaussian 简单计算小得
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下面的小知识点很简单，只是用得少，老是记不住，就写出来列于此,，好记性不如烂笔头嘛
==============
1)
0 1
这里的0是电荷，1是多重度，即2S+1=2*0+1=1
若一中性分子的电荷，多重度分别不为0，1，则可能是多输了H，或电子，可以用右键>view>label来找，或菜单>edit>atom list中找。
2) geom=connectivity
是指明确原子之前连接方式，如果在原子位置后标注连接方式则必须用这个命令；要删全删，要留全留。
3）opt指优化结构，如果算已有结构，如晶体的定点能，则不需此命令。
4）即使有晶体结构，也要优化结构，一是作类比较，二是验证此基组适用的可行性。
============
数据举例，来源，CHEM. COMMUN. , 2003, 2116–2118，CCDC：211977
%chk=CB.chk
%mem=2500MB
%nprocl=1
%nprocs=8
# b3lyp/3-21G geom=connectivity opt
CB
0 2
O -1.76400000 11.13560000 4.01040000
O -1.00400000 13.23060000 4.01130000
C 3.24620000 12.74610000 5.82070000
C 3.31200000 14.36970000 5.86070000
C 4.62480000 14.92760000 6.26510000
C 5.67340000 14.16090000 6.72830000
C 5.61390000 12.69150000 6.68790000
C 4.50420000 12.04830000 6.18680000
C 4.67770000 10.93430000 5.28310000
C 3.66800000 11.01310000 4.25400000
C 2.85330000 12.17760000 4.50200000
C 2.42990000 12.93000000 3.42910000
C 2.49170000 14.40400000 3.46690000
C 2.98100000 15.05470000 4.58220000
C 3.89880000 16.15440000 4.40660000
C 4.90220000 16.07580000 5.43260000
C 6.20620000 16.47750000 5.16550000
C 7.30280000 15.68150000 5.67130000
C 7.03490000 14.54540000 6.41880000
C 7.81270000 13.34730000 6.19520000
C 6.93810000 12.20560000 6.34520000
C 7.10580000 11.09580000 5.54110000
C 5.94430000 10.44010000 4.98210000
C 6.24180000 10.01680000 3.63740000
C 5.28070000 10.08840000 2.64130000
C 3.95890000 10.59560000 2.95880000
C 3.48160000 11.36600000 1.84110000
C 2.74470000 12.52000000 2.07740000
C 3.00320000 13.71060000 1.28860000
C 2.84950000 14.85820000 2.15190000
C 3.68870000 15.96390000 1.98290000
C 4.22500000 16.63050000 3.13960000
C 5.58480000 17.03350000 2.84470000
C 6.55840000 16.95630000 3.84120000
C 7.87640000 16.45110000 3.51990000
C 8.33390000 15.66330000 4.65310000
C 9.08140000 14.52020000 4.44260000
C 8.82170000 13.32760000 5.23010000
C 8.97820000 12.17640000 4.37280000
C 8.13700000 11.07830000 4.51980000
C 7.60210000 10.41370000 3.34810000
C 7.93950000 10.86570000 2.07200000
C 6.93140000 10.93790000 1.04000000
C 5.62270000 10.55680000 1.31180000
C 4.51630000 11.35180000 0.82050000
C 4.75940000 12.49080000 0.07470000
C 3.98680000 13.69090000 0.30710000
C 4.86470000 14.83290000 0.14460000
C 4.72190000 15.94390000 0.95880000
C 5.89140000 16.61070000 1.50020000
C 7.16190000 16.12730000 1.18790000
C 8.17790000 16.04970000 2.22530000
C 8.94950000 14.84860000 2.00490000
C 9.39400000 14.10150000 3.09610000
C 9.32420000 12.64820000 3.04980000
C 8.81900000 12.00850000 1.92780000
C 8.35480000 12.79150000 0.79700000
C 8.41560000 14.17500000 0.83360000
C 7.31430000 14.96860000 0.33470000
C 6.18380000 14.34060000 -0.17310000
C 6.12490000 12.89200000 -0.22510000
C 7.18130000 12.13560000 0.24900000
C 2.36230000 13.56340000 6.73990000
C 2.67400000 13.59320000 8.21560000
C 2.75730000 12.43390000 8.97120000
C 2.98080000 12.51050000 10.33750000
C 3.14370000 13.72670000 10.95180000
C 3.06950000 14.89230000 10.20790000
C 2.82790000 14.82210000 8.84660000
C 0.87330000 13.58330000 6.39020000
C 0.19050000 12.22970000 6.60460000
C -1.27100000 12.21200000 6.10350000
C -1.38760000 12.10640000 4.61500000
C -0.96090000 13.17800000 2.55440000
H 2.61900000 11.58570000 8.53800000
H 3.04770000 11.72860000 10.85410000
H 3.33290000 13.82080000 11.88330000
H 3.20620000 15.76940000 10.62210000
H 2.84250000 15.67120000 8.31090000
H 0.42290000 14.29440000 7.00660000
H 0.74840000 13.89850000 5.43050000
H 0.24080000 12.02210000 7.60170000
H 0.72430000 11.45640000 6.12160000
H -1.75880000 13.06610000 6.37680000
H -1.67030000 11.38940000 6.45750000
H -1.87310000 13.08920000 2.23900000
H -0.58960000 14.07390000 2.25580000
H -0.34920000 12.41000000 2.23220000
?s 2.97920000 8.99550000 8.13160000
?s 2.52550000 7.15780000 0.26900000
?s 2.52550000 7.15780000 0.26900000
?s 0.07150000 8.21900000 -0.47260000
?s 0.07150000 8.21900000 -0.47260000
1 73 2.0
2 73 1.0 74 1.0
3 4 1.0 8 1.0 11 1.0 63 1.0
4 5 1.0 14 1.0 63 1.0
5 6 1.0 16 1.0
6 7 1.0 19 1.0
7 8 1.0 21 1.0
8 9 1.0
9 10 1.0 23 1.0
10 11 1.0 26 1.0
11 12 1.0
12 13 1.0 28 1.0
13 14 1.0 30 1.0
14 15 1.0
15 16 1.0 32 1.0
16 17 1.0
17 18 1.0 34 1.0
18 19 1.0 36 1.0
19 20 1.0
20 21 1.0 38 1.0
21 22 1.0
22 23 1.0 40 1.0
23 24 1.0
24 25 1.0 41 1.0
25 26 1.0 44 1.0
26 27 1.0
27 28 1.0 45 1.0
28 29 1.0
29 30 1.0 47 1.0
30 31 1.0
31 32 1.0 49 1.0
32 33 1.0
33 34 1.0 50 1.0
34 35 1.0
35 36 1.0 52 1.0
36 37 1.0
37 38 1.0 54 1.0
38 39 1.0
39 40 1.0 55 1.0
40 41 1.0
41 42 1.0
42 43 1.0 56 1.0
43 44 1.0 62 1.0
44 45 1.0
45 46 1.0
46 47 1.0 61 1.0
47 48 1.0
48 49 1.0 60 1.0
49 50 1.0
50 51 1.0
51 52 1.0 59 1.0
52 53 1.0
53 54 1.0 58 1.0
54 55 1.0
55 56 1.0
56 57 1.0
57 58 1.0 62 1.0
58 59 1.0
59 60 1.0
60 61 1.0
61 62 1.0
62
63 64 1.0 70 1.0
64 65 1.0 69 1.0
65 66 1.0 75 1.0
66 67 1.0 76 1.0
67 68 1.0 77 1.0
68 69 1.0 78 1.0
69 79 1.0
70 71 1.0 80 1.0 81 1.0
71 72 1.0 82 1.0 83 1.0
72 73 1.0 84 1.0 85 1.0
73
74 86 1.0 87 1.0 88 1.0
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
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