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本帖最后由 15689900879@163 于 2024-3-29 16:24 编辑
老师您好，我表述不清楚，麻烦您帮我看看例子，步骤和命令对不对。
例一：基态是闭壳层S0，T1激发能是正值，但ORCA计算SOC报错，基态波函数不稳定。
输入：
# stable=opt def2tzvp em=gd3bj pbe1pbe
0 1
输出：
Eigenvector 1: 2.621-A Eigenvalue= 0.0260437 <S**2>=1.468
The wavefunction is stable under the perturbations considered.
The wavefunction is already stable.
输入：
# opt=(maxcyc=40) def2tzvp em=gd3bj pbe1pbe td=(nstates=5,triplet) guess=read
0 1
输出：
Excited State 1: 3.000-A 2.1992 eV 563.76 nm f=0.0000 <S**2>=2.000
再次检验基态波函数稳定性
Eigenvector 1: Triplet-A Eigenvalue= 0.0638235 <S**2>=2.000
Eigenvector 3: Singlet-A Eigenvalue= 0.1228888 <S**2>=0.000
The wavefunction is stable under the perturbations considered.
The wavefunction is already stable.
例二：基态是闭壳层S0，T1激发能为负值
输入：
# stable=opt cam-b3lyp def2tzvp em=gd3bj
0 1
输出：
Eigenvector 1: 2.716-A Eigenvalue= 0.0406451 <S**2>=1.594
32A -> 37A 0.12041
33A -> 37A 0.10937
34A -> 37A 0.66776
35A -> 37A -0.35235
33B -> 37B 0.11646
34B -> 37B 0.47453
35B -> 37B -0.27868
36B -> 37B 0.15000
The wavefunction is stable under the perturbations considered.
The wavefunction is already stable.
输入：
# opt=(maxcyc=40) ucam-b3lyp def2tzvp em=gd3bj td=(nstates=5,triplet) guess=read
0 1
目前正在计算中。 |
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发表于 Post on 2024-3-27 19:07:05