| 6:07:16 PM PST - Sat, Mar 3rd 2018 |
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Here, the ccsd(t) level transition state search is not a trival thing. In fact, the ccsd(t) part only can use one OpenMp thread.
The aug-cc-pvtz basis set is too time-consuming for this calculation, and now I am trying aug-cc-pvdz, where the corresponding energy differences are large when compared with aug-cc-pvtz.
I think at least aug-cc-pvtz, probably even a larger basis set is necessary.
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