标题: 在orca进行CASSCF/CASPT2计算出现警告 [打印本页] 作者Author: zhuyoucai 时间: 2023-5-10 20:59 标题: 在orca进行CASSCF/CASPT2计算出现警告 各位老师好，我在orca中进行CASSCF/CASPT2计算，orca正常完成，但输出文本中有一些警告： Class TUVA ... CI space truncated: 160810 -> 9366 CFGs
... RI space truncated: 160810 -> 147671 CFGs
...
... correcting norm (9.999997e-01)
... Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=180 mu=0 : -7.06497297653787 < 0
Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=180 mu=1 : -5.37080769050835 < 0
Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=180 mu=2 : -1.28476202845209 < 0
Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=180 mu=3 : -0.09195411319481 < 0
Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=181 mu=0 : -6.95378858888387 < 0
Process 8: WARNING: Denominator is negative for Process 8: DEpsilon TUVA a=181 mu=1 : -5.25962330285436 < 0