同一个输入文件,用windows版的高斯和linux版的高斯分别计算,怎么计算结果不一致?
windows版的结果:
Excited State 1: Singlet-A" 2.1340 eV 581.00 nm f=0.1161 <S**2>=0.000
89 -> 90 0.70210
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1678.97208893
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A" 3.1857 eV 389.19 nm f=0.0021 <S**2>=0.000
84 -> 90 0.68899
Excited State 3: Singlet-A' 3.2843 eV 377.51 nm f=0.0833 <S**2>=0.000
88 -> 90 0.67033
89 -> 91 -0.21340
.....................
linux计算的结果:
Excited State 1: Singlet-A 1.9523 eV 635.08 nm f=0.1752 <S**2>=0.000