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24小时热门版块排行榜

北京石油化工学院2026年研究生招生接收调剂公告

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crystalzjy

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 97.9
散金: 45
帖子: 53
在线: 55.9小时
虫号: 707672
注册: 2009-02-24
专业: 理论和计算化学

[求助] 频率分析算了20天了

# freq ub3lyp/gen pseudo=read
-----------------------------
1/10=4,30=1,38=1/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=2/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
----------
[No Title]
----------
Charge = -1 Multiplicity = 3
Symbolic Z-Matrix:
Y                   -0.00631  -0.0847 0.00779
N                   0.62721 1.61196  -1.61786
N                   2.39667 0.16684  -0.1717
N                   1.18262  -1.65215 1.41091
N                   -0.87839 1.48679 1.62722
N                   -2.43451  -0.10172 0.07769
N                   -0.94307  -1.76376  -1.44938
C                   1.88695 2.09008  -1.51348
C                   2.85737 1.32973  -0.72209
C                   4.14461 1.87653  -0.50254
C                   4.5463 3.06859  -1.07879
C                   3.65491 3.7598 -1.91581
C                   2.36993 3.29262  -2.12022
C                   2.49869  -1.83836 1.1415
C                   3.1731 -0.86986 0.28041
C                   4.50379  -1.12154  -0.12553
C                   5.21694  -2.22046 0.32635
C                   4.60672  -3.11088 1.22085
C                   3.2915 -2.928    1.61399
C                   -0.29909 2.33267  -2.50539
C                   -0.95057 3.54862  -1.82069
C                   -1.38017 1.39607  -3.05527
C                   0.54125  -2.59902 2.33028
C                   0.94457  -2.35893 3.79947
C                   -0.98227  -2.52758 2.20426
C                   -2.19088 1.80441 1.51843
C                   -3.04209 0.97965 0.66114
C                   -4.37057 1.39796 0.41034
C                   -4.92764 2.50222 1.03273
C                   -4.15524 3.23037 1.95013
C                   -2.83181 2.89891 2.17834
C                   -2.25793  -2.05055  -1.31331
C                   -3.07533  -1.18332  -0.46315
C                   -4.4065 -1.57142  -0.17471
C                   -4.99455  -2.68121  -0.75611
C                   -4.25505  -3.4496 -1.66895
C                   -2.93056  -3.15061  -1.93098
C                   -0.0555 2.32422 2.51414
C                   1.18846 1.57125 2.99363
C                   0.35999 3.65232 1.85314
C                   -0.14119  -2.63692  -2.31723
C                   1.10319  -1.90696  -2.83381
C                   0.269 -3.94224  -1.60874
H                   4.81189 1.36585 0.17986
H                   5.53078 3.47403  -0.86491
H                   3.96116 4.69282  -2.3825
H                   1.70263 3.88736  -2.72932
H                   4.95633  -0.46303  -0.85555
H                   6.2293 -2.39558  -0.02553
H                   5.15871  -3.96963 1.59519
H                   2.85214  -3.65764 2.28092
H                   0.25989 2.69596  -3.37929
H                   -1.60423 3.23    -1.00503
H                   -1.55857 4.11564  -2.53534
H                   -0.20187 4.22385  -1.40151
H                   -0.9392 0.54897  -3.58397
H                   -2.0233 1.93809  -3.75709
H                   -2.01916 0.999 -2.2638
H                   0.83045  -3.62874 2.06481
H                   2.0267 -2.28511 3.92146
H                   0.58447  -3.17427 4.4381
H                   0.50344  -1.42892 4.16819
H                   -1.35453  -1.52324 2.43152
H                   -1.45754  -3.2166 2.90978
H                   -1.31754  -2.80033 1.20248
H                   -4.94958 0.86384  -0.33152
H                   -5.94205 2.80888 0.79561
H                   -4.5844 4.08732 2.46364
H                   -2.26165 3.52058 2.85489
H                   -4.96158  -1.00766 0.56311
H                   -6.01017  -2.96119  -0.49238
H                   -4.71179  -4.3103 -2.15144
H                   -2.38433  -3.80027  -2.60161
H                   -0.63316 2.56061 3.41979
H                   0.91805 0.648    3.50626
H                   1.75855 2.19524 3.69035
H                   1.8565 1.31011 2.16912
H                   1.03057 3.4675 1.01015
H                   0.88884 4.293    2.56865
H                   -0.50245 4.20528 1.47598
H                   -0.73073  -2.90099  -3.20736
H                   0.83639  -0.98035  -3.3453
H                   1.64726  -2.54308  -3.53991
H                   1.79814  -1.65555  -2.02873
H                   0.93243  -3.72369  -0.76784
H                   0.80275  -4.60991  -2.29515
H                   -0.59929  -4.47971  -1.22072

。。。。。。。
      There are 264 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
264 vectors produced by pass  0 Test12= 2.86D-13 1.00D-09 XBig12= 5.41D+03 4.76D+01.
AX will form 27 AO Fock derivatives at one time.
264 vectors produced by pass  1 Test12= 2.86D-13 1.00D-09 XBig12= 7.64D+02 3.05D+00.
264 vectors produced by pass  2 Test12= 2.86D-13 1.00D-09 XBig12= 1.65D+01 3.80D-01.
264 vectors produced by pass  3 Test12= 2.86D-13 1.00D-09 XBig12= 1.42D-01 2.98D-02.
263 vectors produced by pass  4 Test12= 2.86D-13 1.00D-09 XBig12= 9.10D-04 2.21D-03.
263 vectors produced by pass  5 Test12= 2.86D-13 1.00D-09 XBig12= 8.29D-06 1.41D-04.
263 vectors produced by pass  6 Test12= 2.86D-13 1.00D-09 XBig12= 6.51D-08 1.46D-05.
263 vectors produced by pass  7 Test12= 2.86D-13 1.00D-09 XBig12= 6.55D-10 9.94D-07.
263 vectors produced by pass  8 Test12= 2.86D-13 1.00D-09 XBig12= 6.06D-11 2.49D-07.
261 vectors produced by pass  9 Test12= 2.86D-13 1.00D-09 XBig12= 4.58D-12 5.24D-08.
261 vectors produced by pass 10 Test12= 2.86D-13 1.00D-09 XBig12= 7.98D-13 2.09D-08.
258 vectors produced by pass 11 Test12= 2.86D-13 1.00D-09 XBig12= 1.13D-12 2.29D-08.
255 vectors produced by pass 12 Test12= 2.86D-13 1.00D-09 XBig12= 7.99D-13 2.34D-08.
252 vectors produced by pass 13 Test12= 2.86D-13 1.00D-09 XBig12= 7.42D-13 1.98D-08.
243 vectors produced by pass 14 Test12= 2.86D-13 1.00D-09 XBig12= 5.13D-13 1.75D-08.
237 vectors produced by pass 15 Test12= 2.86D-13 1.00D-09 XBig12= 4.97D-13 1.41D-08.
230 vectors produced by pass 16 Test12= 2.86D-13 1.00D-09 XBig12= 5.08D-13 1.45D-08.
225 vectors produced by pass 17 Test12= 2.86D-13 1.00D-09 XBig12= 3.15D-13 1.39D-08.
212 vectors produced by pass 18 Test12= 2.86D-13 1.00D-09 XBig12= 3.41D-13 1.29D-08.
208 vectors produced by pass 19 Test12= 2.86D-13 1.00D-09 XBig12= 2.96D-13 1.07D-08.
203 vectors produced by pass 20 Test12= 2.86D-13 1.00D-09 XBig12= 2.84D-13 1.23D-08.
189 vectors produced by pass 21 Test12= 2.86D-13 1.00D-09 XBig12= 3.40D-13 1.10D-08.
183 vectors produced by pass 22 Test12= 2.86D-13 1.00D-09 XBig12= 2.05D-13 1.17D-08.
176 vectors produced by pass 23 Test12= 2.86D-13 1.00D-09 XBig12= 1.89D-13 8.42D-09.
171 vectors produced by pass 24 Test12= 2.86D-13 1.00D-09 XBig12= 2.11D-13 1.02D-08.
153 vectors produced by pass 25 Test12= 2.86D-13 1.00D-09 XBig12= 1.80D-13 8.07D-09.
148 vectors produced by pass 26 Test12= 2.86D-13 1.00D-09 XBig12= 2.13D-13 8.51D-09.
141 vectors produced by pass 27 Test12= 2.86D-13 1.00D-09 XBig12= 1.93D-13 8.83D-09.
131 vectors produced by pass 28 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-13 8.02D-09.
116 vectors produced by pass 29 Test12= 2.86D-13 1.00D-09 XBig12= 1.58D-13 7.65D-09.
112 vectors produced by pass 30 Test12= 2.86D-13 1.00D-09 XBig12= 1.02D-13 5.83D-09.
108 vectors produced by pass 31 Test12= 2.86D-13 1.00D-09 XBig12= 1.31D-13 7.57D-09.
   99 vectors produced by pass 32 Test12= 2.86D-13 1.00D-09 XBig12= 1.19D-13 6.39D-09.
   95 vectors produced by pass 33 Test12= 2.86D-13 1.00D-09 XBig12= 1.34D-13 6.14D-09.
   87 vectors produced by pass 34 Test12= 2.86D-13 1.00D-09 XBig12= 1.18D-13 6.24D-09.
   84 vectors produced by pass 35 Test12= 2.86D-13 1.00D-09 XBig12= 1.61D-13 7.36D-09.
   81 vectors produced by pass 36 Test12= 2.86D-13 1.00D-09 XBig12= 1.07D-13 6.40D-09.
   74 vectors produced by pass 37 Test12= 2.86D-13 1.00D-09 XBig12= 5.69D-14 4.60D-09.
   70 vectors produced by pass 38 Test12= 2.86D-13 1.00D-09 XBig12= 1.01D-13 5.86D-09.
   63 vectors produced by pass 39 Test12= 2.86D-13 1.00D-09 XBig12= 1.41D-13 6.08D-09.
   54 vectors produced by pass 40 Test12= 2.86D-13 1.00D-09 XBig12= 7.57D-14 5.15D-09.
   51 vectors produced by pass 41 Test12= 2.86D-13 1.00D-09 XBig12= 1.07D-13 5.68D-09.
   45 vectors produced by pass 42 Test12= 2.86D-13 1.00D-09 XBig12= 5.28D-14 4.68D-09.
   42 vectors produced by pass 43 Test12= 2.86D-13 1.00D-09 XBig12= 6.25D-14 5.06D-09.
   39 vectors produced by pass 44 Test12= 2.86D-13 1.00D-09 XBig12= 8.76D-14 5.48D-09.
   36 vectors produced by pass 45 Test12= 2.86D-13 1.00D-09 XBig12= 1.17D-13 6.93D-09.
   33 vectors produced by pass 46 Test12= 2.86D-13 1.00D-09 XBig12= 5.21D-14 4.31D-09.
   30 vectors produced by pass 47 Test12= 2.86D-13 1.00D-09 XBig12= 5.39D-14 4.19D-09.
   27 vectors produced by pass 48 Test12= 2.86D-13 1.00D-09 XBig12= 5.88D-14 4.91D-09.
   23 vectors produced by pass 49 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-14 2.58D-09.
   23 vectors produced by pass 50 Test12= 2.86D-13 1.00D-09 XBig12= 2.38D-14 3.30D-09.
   23 vectors produced by pass 51 Test12= 2.86D-13 1.00D-09 XBig12= 5.12D-14 4.36D-09.
   23 vectors produced by pass 52 Test12= 2.86D-13 1.00D-09 XBig12= 4.96D-14 4.39D-09.
   23 vectors produced by pass 53 Test12= 2.86D-13 1.00D-09 XBig12= 3.62D-14 3.65D-09.
   23 vectors produced by pass 54 Test12= 2.86D-13 1.00D-09 XBig12= 3.18D-14 3.45D-09.
   23 vectors produced by pass 55 Test12= 2.86D-13 1.00D-09 XBig12= 4.41D-14 3.75D-09.
   23 vectors produced by pass 56 Test12= 2.86D-13 1.00D-09 XBig12= 3.44D-14 3.69D-09.
   23 vectors produced by pass 57 Test12= 2.86D-13 1.00D-09 XBig12= 4.82D-14 3.97D-09.
   23 vectors produced by pass 58 Test12= 2.86D-13 1.00D-09 XBig12= 5.06D-14 3.93D-09.
   23 vectors produced by pass 59 Test12= 2.86D-13 1.00D-09 XBig12= 3.16D-14 3.12D-09.
   23 vectors produced by pass 60 Test12= 2.86D-13 1.00D-09 XBig12= 3.19D-14 3.52D-09.
   23 vectors produced by pass 61 Test12= 2.86D-13 1.00D-09 XBig12= 4.06D-14 3.51D-09.
   23 vectors produced by pass 62 Test12= 2.86D-13 1.00D-09 XBig12= 5.17D-14 4.00D-09.
   23 vectors produced by pass 63 Test12= 2.86D-13 1.00D-09 XBig12= 4.02D-14 3.68D-09.
   23 vectors produced by pass 64 Test12= 2.86D-13 1.00D-09 XBig12= 3.89D-14 3.54D-09.
   23 vectors produced by pass 65 Test12= 2.86D-13 1.00D-09 XBig12= 5.48D-14 4.28D-09.
   23 vectors produced by pass 66 Test12= 2.86D-13 1.00D-09 XBig12= 4.99D-14 4.66D-09.
   23 vectors produced by pass 67 Test12= 2.86D-13 1.00D-09 XBig12= 5.12D-14 4.55D-09.
   23 vectors produced by pass 68 Test12= 2.86D-13 1.00D-09 XBig12= 4.52D-14 4.11D-09.
   23 vectors produced by pass 69 Test12= 2.86D-13 1.00D-09 XBig12= 3.76D-14 4.01D-09.
   23 vectors produced by pass 70 Test12= 2.86D-13 1.00D-09 XBig12= 3.43D-14 3.70D-09.
   23 vectors produced by pass 71 Test12= 2.86D-13 1.00D-09 XBig12= 3.47D-14 3.57D-09.
   23 vectors produced by pass 72 Test12= 2.86D-13 1.00D-09 XBig12= 6.02D-14 4.52D-09.
   23 vectors produced by pass 73 Test12= 2.86D-13 1.00D-09 XBig12= 2.81D-14 3.02D-09.
   23 vectors produced by pass 74 Test12= 2.86D-13 1.00D-09 XBig12= 3.11D-14 3.55D-09.
   23 vectors produced by pass 75 Test12= 2.86D-13 1.00D-09 XBig12= 2.85D-14 3.06D-09.
   23 vectors produced by pass 76 Test12= 2.86D-13 1.00D-09 XBig12= 7.57D-14 5.82D-09.
   23 vectors produced by pass 77 Test12= 2.86D-13 1.00D-09 XBig12= 2.77D-14 2.79D-09.
   23 vectors produced by pass 78 Test12= 2.86D-13 1.00D-09 XBig12= 5.24D-14 4.28D-09.
   22 vectors produced by pass 79 Test12= 2.86D-13 1.00D-09 XBig12= 2.06D-14 2.67D-09.
   22 vectors produced by pass 80 Test12= 2.86D-13 1.00D-09 XBig12= 2.85D-14 2.85D-09.
   22 vectors produced by pass 81 Test12= 2.86D-13 1.00D-09 XBig12= 3.89D-14 3.83D-09.
   22 vectors produced by pass 82 Test12= 2.86D-13 1.00D-09 XBig12= 5.21D-14 4.01D-09.
   21 vectors produced by pass 83 Test12= 2.86D-13 1.00D-09 XBig12= 3.16D-14 3.35D-09.
   21 vectors produced by pass 84 Test12= 2.86D-13 1.00D-09 XBig12= 6.03D-14 4.29D-09.
   21 vectors produced by pass 85 Test12= 2.86D-13 1.00D-09 XBig12= 3.30D-14 3.16D-09.
   21 vectors produced by pass 86 Test12= 2.86D-13 1.00D-09 XBig12= 2.65D-14 2.78D-09.
   21 vectors produced by pass 87 Test12= 2.86D-13 1.00D-09 XBig12= 5.39D-14 4.05D-09.
   19 vectors produced by pass 88 Test12= 2.86D-13 1.00D-09 XBig12= 1.89D-14 2.51D-09.
   19 vectors produced by pass 89 Test12= 2.86D-13 1.00D-09 XBig12= 2.79D-14 2.90D-09.
   19 vectors produced by pass 90 Test12= 2.86D-13 1.00D-09 XBig12= 4.76D-14 4.54D-09.
   19 vectors produced by pass 91 Test12= 2.86D-13 1.00D-09 XBig12= 3.55D-14 3.29D-09.
   19 vectors produced by pass 92 Test12= 2.86D-13 1.00D-09 XBig12= 3.59D-14 3.68D-09.
   19 vectors produced by pass 93 Test12= 2.86D-13 1.00D-09 XBig12= 2.61D-14 2.87D-09.
   19 vectors produced by pass 94 Test12= 2.86D-13 1.00D-09 XBig12= 5.59D-14 5.53D-09.
   19 vectors produced by pass 95 Test12= 2.86D-13 1.00D-09 XBig12= 3.53D-14 3.43D-09.
   19 vectors produced by pass 96 Test12= 2.86D-13 1.00D-09 XBig12= 4.27D-14 3.74D-09.
   19 vectors produced by pass 97 Test12= 2.86D-13 1.00D-09 XBig12= 2.24D-14 2.59D-09.
   19 vectors produced by pass 98 Test12= 2.86D-13 1.00D-09 XBig12= 4.39D-14 4.31D-09.
   19 vectors produced by pass 99 Test12= 2.86D-13 1.00D-09 XBig12= 7.48D-14 4.72D-09.
   19 vectors produced by pass100 Test12= 2.86D-13 1.00D-09 XBig12= 3.48D-14 3.29D-09.
   19 vectors produced by pass101 Test12= 2.86D-13 1.00D-09 XBig12= 6.06D-14 4.52D-09.
   18 vectors produced by pass102 Test12= 2.86D-13 1.00D-09 XBig12= 2.22D-14 3.06D-09.
   18 vectors produced by pass103 Test12= 2.86D-13 1.00D-09 XBig12= 2.66D-14 2.84D-09.
   18 vectors produced by pass104 Test12= 2.86D-13 1.00D-09 XBig12= 4.33D-14 3.86D-09.
   18 vectors produced by pass105 Test12= 2.86D-13 1.00D-09 XBig12= 5.02D-14 4.06D-09.
   18 vectors produced by pass106 Test12= 2.86D-13 1.00D-09 XBig12= 4.69D-14 3.71D-09.
   18 vectors produced by pass107 Test12= 2.86D-13 1.00D-09 XBig12= 3.33D-14 3.02D-09.
   15 vectors produced by pass108 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-14 2.50D-09.
   15 vectors produced by pass109 Test12= 2.86D-13 1.00D-09 XBig12= 6.74D-14 4.14D-09.
   15 vectors produced by pass110 Test12= 2.86D-13 1.00D-09 XBig12= 2.31D-14 3.12D-09.
   15 vectors produced by pass111 Test12= 2.86D-13 1.00D-09 XBig12= 2.12D-14 3.08D-09.
   15 vectors produced by pass112 Test12= 2.86D-13 1.00D-09 XBig12= 2.50D-14 2.90D-09.
   15 vectors produced by pass113 Test12= 2.86D-13 1.00D-09 XBig12= 2.34D-14 2.92D-09.
   15 vectors produced by pass114 Test12= 2.86D-13 1.00D-09 XBig12= 3.49D-14 3.48D-09.
   15 vectors produced by pass115 Test12= 2.86D-13 1.00D-09 XBig12= 3.38D-14 3.76D-09.
   15 vectors produced by pass116 Test12= 2.86D-13 1.00D-09 XBig12= 2.97D-14 3.31D-09.
   15 vectors produced by pass117 Test12= 2.86D-13 1.00D-09 XBig12= 4.54D-14 3.67D-09.
   15 vectors produced by pass118 Test12= 2.86D-13 1.00D-09 XBig12= 4.72D-14 4.59D-09.
   15 vectors produced by pass119 Test12= 2.86D-13 1.00D-09 XBig12= 2.06D-14 2.26D-09.
   15 vectors produced by pass120 Test12= 2.86D-13 1.00D-09 XBig12= 3.68D-14 3.37D-09.
   15 vectors produced by pass121 Test12= 2.86D-13 1.00D-09 XBig12= 2.48D-14 2.87D-09.
   15 vectors produced by pass122 Test12= 2.86D-13 1.00D-09 XBig12= 5.63D-14 4.33D-09.
   15 vectors produced by pass123 Test12= 2.86D-13 1.00D-09 XBig12= 3.43D-14 3.07D-09.
   15 vectors produced by pass124 Test12= 2.86D-13 1.00D-09 XBig12= 2.49D-14 2.57D-09.
   9 vectors produced by pass125 Test12= 2.86D-13 1.00D-09 XBig12= 8.27D-15 1.80D-09.
   9 vectors produced by pass126 Test12= 2.86D-13 1.00D-09 XBig12= 1.49D-14 2.24D-09.
   9 vectors produced by pass127 Test12= 2.86D-13 1.00D-09 XBig12= 3.54D-14 3.18D-09.
   9 vectors produced by pass128 Test12= 2.86D-13 1.00D-09 XBig12= 1.58D-14 2.14D-09.
   9 vectors produced by pass129 Test12= 2.86D-13 1.00D-09 XBig12= 3.37D-14 3.90D-09.
   9 vectors produced by pass130 Test12= 2.86D-13 1.00D-09 XBig12= 2.55D-14 2.91D-09.
   9 vectors produced by pass131 Test12= 2.86D-13 1.00D-09 XBig12= 2.34D-14 3.19D-09.
   9 vectors produced by pass132 Test12= 2.86D-13 1.00D-09 XBig12= 3.22D-14 3.22D-09.
   9 vectors produced by pass133 Test12= 2.86D-13 1.00D-09 XBig12= 7.10D-15 1.44D-09.
   9 vectors produced by pass134 Test12= 2.86D-13 1.00D-09 XBig12= 4.08D-14 3.81D-09.
   9 vectors produced by pass135 Test12= 2.86D-13 1.00D-09 XBig12= 1.29D-14 2.01D-09.
   9 vectors produced by pass136 Test12= 2.86D-13 1.00D-09 XBig12= 2.79D-14 3.16D-09.
   9 vectors produced by pass137 Test12= 2.86D-13 1.00D-09 XBig12= 1.25D-14 2.09D-09.
   9 vectors produced by pass138 Test12= 2.86D-13 1.00D-09 XBig12= 1.98D-14 2.61D-09.
   9 vectors produced by pass139 Test12= 2.86D-13 1.00D-09 XBig12= 3.96D-14 3.56D-09.
   9 vectors produced by pass140 Test12= 2.86D-13 1.00D-09 XBig12= 2.29D-14 2.61D-09.
   9 vectors produced by pass141 Test12= 2.86D-13 1.00D-09 XBig12= 2.75D-14 3.04D-09.
   9 vectors produced by pass142 Test12= 2.86D-13 1.00D-09 XBig12= 1.61D-14 2.09D-09.
   9 vectors produced by pass143 Test12= 2.86D-13 1.00D-09 XBig12= 3.96D-14 3.67D-09.
   9 vectors produced by pass144 Test12= 2.86D-13 1.00D-09 XBig12= 1.68D-14 2.25D-09.
   9 vectors produced by pass145 Test12= 2.86D-13 1.00D-09 XBig12= 2.40D-14 2.76D-09.
   3 vectors produced by pass146 Test12= 2.86D-13 1.00D-09 XBig12= 4.59D-15 1.19D-09.
Applied DIIS recursively to reduced A of dimension  9558.

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1楼 2013-10-08 11:12:05

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hairan

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6楼: Originally posted by 喻儿在线 at 2013-10-09 21:44:21
我的也是，算的是激发态的频率，已经算了一个月了，计算没有停也没有出结果，不知道是怎么了？同问

Gaissian的激发态频率计算用的是数值法算的，
如果没有对称性，需要计算原子数6倍的激发态单点，
分子稍大一点能等的人崩溃。

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据权威报纸调查，84%的青少年犯罪者有玩电子游戏的经历，故应该禁止经营电子游戏。据我们所知，100%的青少年犯罪者有穿鞋的经历，故制鞋厂应该停业。

7楼2013-10-10 09:10:12

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感谢参与，应助指数 +1

呵呵，这个是用单机算的吗？真了不得啊

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2楼2013-10-08 12:59:01

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继续等
又及：你该增加计算资源了。

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3楼2013-10-08 15:06:07

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crystalzjy: 金币+10, ★★★很有帮助, 5 2013-10-09 11:10:28

我的天，这么大的体系算频率。。。接着等吧，或者考虑下低一些的方法比如ONIOM？

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理论与计算化学，化学物理，生物物理

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crystalzjy: 金币+5, ★★★很有帮助 2013-10-09 11:11:38

没事，只要计算没死，就等着它继续算吧！

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5楼2013-10-09 09:17:05

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我的也是，算的是激发态的频率，已经算了一个月了，计算没有停也没有出结果，不知道是怎么了？同问

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一旦开始就不要害怕！

6楼2013-10-09 21:44:21

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这个分子说起来也不是很大，如果用6-31G(d)规模的基组，不至于算20天还算不完。
感觉积分的精度不够导致的CPHF收敛速度慢。
当前计算算了这么久了，停掉不合适，让它继续算。
同时在其它机器再重新交一个计算，在关键词一行加上int=acc2e=11，看看是不是能很快算出来。

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8楼2013-10-10 09:17:17

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引用回帖:

7楼: Originally posted by hairan at 2013-10-10 09:10:12
Gaissian的激发态频率计算用的是数值法算的，
如果没有对称性，需要计算原子数6倍的激发态单点，
分子稍大一点能等的人崩溃。...

我的体系大概有102个原子，真的要崩溃了，算的时间太久了，我看见有些文献中提到激发态计算的时候，并没分析他的频率，是不是说频率分析在激发态计算中也可以跳过呢？

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一旦开始就不要害怕！

9楼2013-10-10 10:20:54

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一般来说，如果整个分子的点群是C1，相当于在优化中没有任何结构变化方向的限制，优化收敛时应该落在平衡结构上，因此频率分析不做也罢。

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10楼2013-10-10 10:28:12

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