输出结果分子轨道对称性全部显示为(A),激发态对称性全部显示为singlest-A,何解?
计算苯分子激发态。输出结果中,分子轨道对称性全部显示为(A),激发态对称性全部显示为singlest-A,何解?
输入文件如下:
# RCIS(NStates=8)/6-31+G(d) IOP(9/40=3) Pop=Full Test
Benzene excitation 6-31G(d)
0 1
C -1.1440869 -2.7699556 0.0016780
C 0.2510731 -2.7699556 0.0016780
C 0.9486111 -1.5622046 0.0016780
C 0.2509571 -0.3536956 0.0004790
C -1.1438679 -0.3537736 0.0000000
C -1.8414689 -1.5619796 0.0009960
H -1.6938459 -3.7222726 0.0021280
H 0.8005811 -3.7224686 0.0029930
H 2.0482911 -1.5621246 0.0023120
H 0.8011571 0.5984474 0.0004200
H -1.6939899 0.5985074 -0.0009530
H -2.9410729 -1.5617966 0.0008160
输出out文件截取:
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 6.1052 eV 203.08 nm f=0.0000 <S**2>=0.000
7 -> 33 0.00179
7 -> 59 0.00270
8 -> 44 -0.00239
8 -> 45 -0.00182
.....
Excited State 2: Singlet-A 6.2532 eV 198.27 nm f=0.0000 <S**2>=0.000
....
Excited State 3: Singlet-A 7.0981 eV 174.67 nm f=0.0000 <S**2>=0.000
.....
.....
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -11.24507 -11.24451 -11.24450 -11.24331 -11.24330
1 1 C 1S 0.39027 0.56453 -0.14848 0.54871 -0.13912
2 2S 0.01085 0.01599 -0.00421 0.01543 -0.00391
3 2PX 0.00000 0.00004 0.00009 0.00001 -0.00007
4 2PY 0.00001 0.00009 -0.00004 0.00019 -0.00004
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
........... 返回小木虫查看更多
你提交任务的时候可以使用关键词symm=loose,甚至very loose,或者可以在gaussian viewer查看,使用点群功能限制点群。当然,还是C1就说明没有对称性了
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