| 10:54:11 PM PDT - Mon, Jul 28th 2014 |
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Thank you so much. Actually I ran the molpro with the same size of calculation of the same molecule to check the T1 diagnostic. The convergence criterias are similar.
I worry about that because the difference is larger than 0.1 hatree.
For one of them, the HF energy is the same and the CCSD correlation energy is very different.
so either one of calculations should be wrong.
I am thinking about the reasons such as the state of the molecule or the multi-reference character of the molecule.
Would that cause the difference?
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