标题: 用molcas优化出S0（基态）后，再计算出S0_T(激发三重态）出现以下问题 [打印本页] 作者Author: heyang242930 时间: 2020-10-12 19:46 标题: 用molcas优化出S0（基态）后，再计算出S0_T(激发三重态）出现以下问题 Stop Module: rasscf at Mon Oct 12 13:18:23 2020 /rc= _NOT_CONVERGED_ ---
--- Module rasscf spent 5 days and 13 hours
Convergence problem!
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.....If the computer should turn out to be wrong, the situation is still not alarming. The type....
.....of obsessional error he may be guilty of is not unknown among the latest generation of HAL....
.....9000 computers. It has almost always revolved around a single detail, such as the one you.....
.....have described, and it has never interfered with the integrity or reliability of the..........
.....computer's performance in other areas.........................................................
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Non-zero return code - check program input/output
--- Stop Module: auto at Mon Oct 12 13:18:24 2020 /rc= _NOT_CONVERGED_ ---
--- Module auto spent 5 days and 13 hours