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shangxh

新虫 (正式写手)

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虫号: 1272343
注册: 2011-04-21
性别: MM
专业: 有机合成

[求助] 计算发射波长为-2181.25 nm，为什么会出现负值，什么原因呢？

优化做频率，然后做三重优化，做发射，正常结束，结果发现发射波长为-2181.25 nm，是不是结构处在某一鞍点啊，还不是能量最低点，该怎么解决呢？：
Excited State 1:    Triplet-A    -0.5684 eV -2181.25 nm  f=-0.0000  =2.000
   135 ->136       0.70960
   135 <-136       -0.10125

输入文件如下：
#P B3LYP/GenEcp TD(triplets,direct) SCRF(PCM,Solvent=DiChloroMethane) test

PICKAO

0 1
Ir                0.00000000 0.00000300 -0.23351800
N                2.08209200 0.48067800 -0.34573800
N                -2.08209000 -0.48067000 -0.34575000
O                -0.00856100 1.48889500 1.39973800
O                0.00856300 -1.48892500 1.39970400
C                3.14517400 -0.20407500 0.20296700
C                2.96201400 -1.47612800 0.80149600
H                1.97085100 -1.90776000 0.81745600
C                4.03477800 -2.15123700 1.34712200
H                3.87478300 -3.12920900 1.79279100
C                5.33451800 -1.59884600 1.32794200
H                6.16444700 -2.14430600 1.76771000
C                5.54359600 -0.37284400 0.73392100
H                6.53935400 0.06135000 0.69145000
C                4.47162300 0.34326800 0.14916400
C                4.67433200 1.58338900 -0.51639100
H                5.67465600 2.00737000 -0.55409700
C                3.62022800 2.20547600 -1.12147900
H                3.71607500 3.13117700 -1.67758400
C                2.32781400 1.62610300 -1.03501600
C                1.18866600 2.17425800 -1.70018700
C                -0.08903100 1.45691600 -1.55141700
C                -0.96737500 2.19380200 -2.33514200
H                -2.02122500 2.02283500 -2.51104200
C                -0.19411200 3.26153100 -2.87209900
H                -0.54693900 4.04413100 -3.53810200
C                -3.14517400 0.20407100 0.20296800
C                -2.96201500 1.47611300 0.80152000
H                -1.97085400 1.90774700 0.81748600
C                -4.03478000 2.15121100 1.34715900
H                -3.87478700 3.12917500 1.79284400
C                -5.33451900 1.59881800 1.32796900
H                -6.16444900 2.14426900 1.76774600
C                -5.54359500 0.37282700 0.73392500
H                -6.53935300 -0.06136700 0.69144600
C                -4.47162100 -0.34327200 0.14915500
C                -4.67432900 -1.58338100 -0.51642400
H                -5.67465200 -2.00736200 -0.55413800
C                -3.62022300 -2.20545400 -1.12152400
H                -3.71606900 -3.13114500 -1.67764800
C                -2.32781000 -1.62608300 -1.03505000
C                -1.18866200 -2.17422300 -1.70023200
C                0.08903400 -1.45688100 -1.55145000
C                0.96738200 -2.19376000 -2.33517500
H                2.02123700 -2.02280100 -2.51105300
C                0.19411100 -3.26145600 -2.87218600
H                0.54693900 -4.04404400 -3.53820300
C                0.10593100 2.50166200 3.51891400
H                -0.80449300 3.09648700 3.37714400
H                0.94769400 3.12341900 3.19501400
H                0.21546300 2.27107900 4.58156600
C                0.03615500 1.25746200 2.65246600
C                -0.00001300 -0.00003700 3.28195300
H                -0.00001900 -0.00005000 4.36570400
C                -0.03616800 -1.25752100 2.65243700
C                -0.10593900 -2.50174200 3.51885600
H                -0.94765200 -3.12353200 3.19489500
H                -0.21554100 -2.27118400 4.58150600
H                0.80452300 -3.09652100 3.37712900
N                1.12211900 3.25381200 -2.48148200
N                -1.12211600 -3.25375800 -2.48155200

C H N O 0
6-31G(d)
****
Ir 0
lanl2dz
****

Ir 0
lanl2dz

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