24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

4010808

木虫 (小有名气)

应助: 1 (幼儿园)
金币: 3134.9
帖子: 107
在线: 164.4小时
虫号: 979662

[交流] 【讨论】负的激发能

我在用开壳层TDDFT对基态计算激发态时，得到了负的激发能量，很奇怪，请问大家这个应该怎么理解，谢谢。
Excitation energies and oscillator strengths:
Excited State 1:  2.002-A    -0.2351 eV -5273.44 nm
f=-0.0000　　=0.752
   36B -> 42B       0.30520
   36B -> 43B    -0.16286
   36B -> 46B    -1.07114
   36B -> 48B       0.10296
   36B -> 51B       0.13634
   36B -> 54B    -0.10816
   36B -> 57B       0.24627
   36B <- 42B       0.14509
   36B <- 46B    -0.57494
   36B <- 57B       0.13890
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -563.443761294
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State 2:  2.014-A    -0.0145 eV -85647.09 nm  f=-0.0000  =0.764
   39B -> 42B    -0.35742
   39B -> 43B       0.15906
   39B -> 46B       0.96960
   39B -> 51B    -0.11456
   39B -> 57B    -0.20427
   39B <- 42B       0.15175
   39B <- 46B    -0.37551

Excited State 3:  2.014-A    -0.0079 eV -156663.98 nm  f=-0.0000  =0.764
   38B -> 42B       0.35469
   38B -> 43B    -0.16223
   38B -> 46B    -0.99476
   38B -> 51B       0.12145
   38B -> 57B       0.20873
   38B <- 42B       0.14341
   38B <- 46B    -0.43541

Excited State 4:  2.952-A    1.2721 eV  974.61 nm  f=0.0001  =1.929
   39B -> 42B       0.92728
   39B -> 46B       0.31066
   39B -> 54B       0.10108

Excited State 5:  2.951-A    1.3111 eV  945.64 nm  f=0.0000  =1.927

回复此楼