标题: 高斯计算开壳层体系的吸收光谱问题 [打印本页] 作者Author: yezhonghua 时间: 2018-2-8 13:44 标题: 高斯计算开壳层体系的吸收光谱问题 单电子自由基开壳层体系优化完毕，计算吸收光谱，出现了一些问题。我计算的是cu配合物的吸收光谱，吸收光谱命令如下：
#p td=(50-50,nstates=10) ub3lyp/gen nosymm pseudo=read
具体见附件gjf，吸收光谱计算完毕后，除了如下的问题：
Excited state symmetry could not be determined.
Excited State 1: 2.203-?Sym 0.7663 eV 1618.04 nm f=0.0142 <S**2>=0.963
214A ->217A -0.13185
215A ->216A -0.14658
212B ->215B 0.19667
213B ->217B 0.11896
214B ->215B 0.92373
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -2859.24452113
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 2.712-?Sym 0.9107 eV 1361.39 nm f=0.0001 <S**2>=1.589
214A ->216A -0.34126
215A ->217A -0.31504
213B ->215B 0.80043
213B ->216B 0.24361
214B ->217B 0.28066
214A <-216A -0.10021