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javy

金虫 (正式写手)

应助: 2 (幼儿园)
金币: 1442.5
红花: 1
帖子: 340
在线: 123.2小时
虫号: 419009
注册: 2007-07-04
性别: MM
专业: 理论和计算化学

[交流] 【求助】激发态振子强度的问题

在激发态计算中　（分子中含Ｉ　Ｐ　Ｎ　Ｈ　Ｃ　Ｃu等原子）非金属用全电子基组，金属用赝势。计算的结果中，出现振子强度为负值，如下：

Excited State 1: 654.19 nm  f=-4.9722
Excited State 2: 625.65 nm  f=1.5388
Excited State 3: 605.57 nm  f=-5.5431
Excited State 4: 577.40 nm  f=0.0000
Excited State 5: 535.99 nm  f=0.0000
Excited State 6: 519.18 nm  f=0.0000
Excited State 7: 426.77 nm  f=0.0000
Excited State 8: 396.77 nm  f=-0.0000
Excited State 9: 395.85 nm  f=0.0000
Excited State  10: 386.23 nm  f=-4.7455
Excited State  11: 382.79 nm  f=1.4145
Excited State  12: 380.43 nm  f=-5.4315
Excited State  13: 371.83 nm  f=-0.0000
Excited State  14: 364.33 nm  f=0.0000
Excited State  15: 363.70 nm  f=-0.0000
Excited State  16: 362.45 nm  f=0.0000
Excited State  17: 350.43 nm  f=0.0000
Excited State  18: 348.03 nm  f=-0.0000
Excited State  19: 344.12 nm  f=-6.0471
Excited State  20: 333.77 nm  f=-0.6528
Excited State  21: 332.42 nm  f=-6.0805
Excited State  22: 327.30 nm  f=-0.0000
Excited State  23: 325.74 nm  f=-0.0000
Excited State  24: 324.54 nm  f=-0.0000
Excited State  25: 319.39 nm  f=0.0000
Excited State  26: 318.68 nm  f=-0.0000
Excited State  27: 316.25 nm  f=-0.0000
Excited State  28: 308.97 nm  f=-5.8379
Excited State  29: 305.80 nm  f=-0.5624
Excited State  30: 305.51 nm  f=-6.0389
Excited State  31: 304.97 nm  f=-0.0000
Excited State  32: 304.44 nm  f=-0.0000
Excited State  33: 300.88 nm  f=-0.0000
Excited State  34: 298.04 nm  f=0.0000
Excited State  35: 297.40 nm  f=0.0000
Excited State  36: 295.14 nm  f=-0.0000
Excited State  37: 293.29 nm  f=-5.1809
Excited State  38: 289.74 nm  f=1.8682
Excited State  39: 287.79 nm  f=-4.0837
Excited State  40: 286.83 nm  f=0.0000
Excited State  41: 286.39 nm  f=0.0000
Excited State  42: 281.96 nm  f=-0.0000
Excited State  43: 281.20 nm  f=-0.0000
Excited State  44: 278.86 nm  f=-0.0000
Excited State  45: 275.54 nm  f=0.0000
Excited State  46: 272.79 nm  f=-5.2225
Excited State  47: 272.13 nm  f=-1.1349
Excited State  48: 270.90 nm  f=-4.1924
Excited State  49: 267.11 nm  f=0.0000
Excited State  50: 265.32 nm  f=-0.0000
　　
以前没碰到过这种情况。　想问下为什么这里的　f　有的会是负值

谢谢大家

[ Last edited by erylingjet on 2009-2-17 at 21:57 ]

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